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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the CEETOX_H295R_ESTRONE_dn assay is as follows: CEETOX_H295R_ESTRONE, is one of 23 assay component(s) measured or calculated from the CEETOX_H295R assay. It is designed to make measurements of hormone induction, a form of inducible reporter, as detected with absorbance signals by HPLC-MS-MS technology. The biological focus is gain/loss of regulation of steroid biosynthetic process and the technological target is Estrone.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCN(CC)C(=O)SCc1ccc(Cl)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AutoFluor_HEPG2_Cell_green assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_GRE_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element GRE, which is responsive to the endogenous human nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) [GeneSymbol:NR3C1 | GeneID:2908 | Uniprot_SwissProt_Accession:P04150]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC1(C)C(=O)N(CO)C(=O)N1CO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An agonist initiates the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an agonist for M1 muscarinic receptor (B) is an agonist for M1 muscarinic receptor
Drug SMILES: Clc1cc2nc3C4(C(C(CC4)(c3nc2cc1Cl)C(=O)Nc1noc(c1)C)(C)C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(c1cc(NC(=O)C(=O)NCc2ccccc2)ccc1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: o1c2c(cc(C(=O)NCc3ccccc3)c1=O)ccc(O)c2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_Sox_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene SOX, which is responsive to the endogenous human SRY (sex determining region Y)-box 1 [GeneSymbol:SOX1 | GeneID:6656 | Uniprot_SwissProt_Accession:O00570]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCC(CC)COCCC#N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RARa_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RARa, also known as human retinoic acid receptor, alpha [GeneSymbol:RARA | GeneID:5914 | Uniprot_SwissProt_Accession:P10276]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCC(O)CO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O1c2c(N(CC(=O)NCc3ccc(cc3)C(O)=O)C(=O)C1)cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_GR_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-GR, also known as human nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) [GeneSymbol:NR3C1 | GeneID:2908 | Uniprot_SwissProt_Accession:P04150]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)=CCCC(C)O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O(c1ccc(C2CCC(=O)NC2=O)cc1)C(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ELG1_LUC_Agonist assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to agonist activity regulated by the human ATPase family, AAA domain containing 5 [GeneSymbol:ATAD5 | GeneID:79915 | Uniprot_SwissProt_Accession:Q96QE3]. The biological focus is gain of regulation of transcription factor activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1ccc(S(=O)(=O)O)cc1.O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: FC(F)(F)c1nc(NCc2cccnc2)nc(c2ccccc2)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the APR_HepG2_CellCycleArrest_72h_dn assay is as follows: Hoechst-33342 dye is used as a stain for DNA to understand morphology in the system. The biological focus is gain/loss of cell cycle and the technological target is dna-unspecified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: [nH]1c2c(c3c1cccc3)ccc(c2C)CCN
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the NVS_ENZ_rabI2C assay is as follows: Changes to scintillation counting signals produced from the receptor-ligand binding of the key ligand [[3H]-2-BFI] are indicative of a change in enzyme function and kinetics for the rabbit creatine kinase, brain [GeneSymbol:CKB | GeneID:100009085 | Uniprot_SwissProt_Accession:P00567]. The biological focus is loss of receptor binding and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: HIV is a virus that causes AIDS by infecting T cells and increasing susceptibility to opportunistic infections. HIV has killed 40 million people worldwide, making it a major concern for public health. Discovering drugs that can inhibit HIV replication is useful for reducing the HIV mortality. One method is to screen a library of small molecule drugs for anti-HIV activity.
Question: Given a drug SMILES string, predict whether it
(A) does not have anti-HIV activity (B) has anti-HIV activity
Drug SMILES: c1ccc2c(c1)[nH]c1c2c(N2CCOCC2)nn2cnnc12
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S(=O)(=O)(N(c1ccc(OC)cc1)C(=O)c1cc(ccc1)C)c1cc2n(c(=O)n(c2cc1)C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O(CC(=O)N1CCN(CC1)Cc1cc2OCOc2cc1)c1c(c2oc(=O)cc(c2cc1)C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(=O)(=O)(NNC(=O)c1c(occ1)C)c1ccc([N+]([O-])=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_Aromatase_Inhibition assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to modulation of the human cytochrome P450, family 19, subfamily A, polypeptide 1 [GeneSymbol:CYP19A1 | GeneID:1588 | Uniprot_SwissProt_Accession:P11511]. The biological focus is loss of regulation of transcription factor activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: OC(C(NCc1c(OC)cc(OC)c(OC)c1)C)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: Cc1csc(SCC(=O)NC2CCCCC2)n1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ERa_LUC_BG1_Agonist assay is as follows: Measures activation of estrogen receptor signaling in ovarian cells.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sb+3]
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_4H_MCP1_down assay is as follows: MCP-1 antibody is used to tag and quantify the level of chemokine (C-C motif) ligand 2 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from histamine and IL4 [GeneSymbol:CCL2 | GeneID:6347 | Uniprot_SwissProt_Accession:P13500]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(CCl)c1ccccc1
Answer:
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(B)
|
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_SREBP_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene SREBP, which is responsive to the endogenous human sterol regulatory element binding transcription factor 1 [GeneSymbol:SREBF1 | GeneID:6720 | Uniprot_SwissProt_Accession:P36956]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCO[Si](OCCC)(OCCC)OCCC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(CC(=O)Nc1ccc(OC)cc1)c1oc(nn1)c1cc(O)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: O=C1N(C(=O)NC1(CCC)CCC)CC(=O)Nc1cc2OCCOc2cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: FC(F)(F)c1n2nc(N3CCCCCC3)ccc2nn1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c(NC(=O)CSc2sc(Nc3cc(OC)ccc3)nn2)c(cc1)C(=O)N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: O(C(=O)C1(CCN(CC1)C(=O)CCn1nc(cc1)C)Cc1ccc(OC)cc1)CC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: Clc1c(cccc1)C(=O)N\N=C(/N)N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_GRE_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element GRE, which is responsive to the endogenous human nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) [GeneSymbol:NR3C1 | GeneID:2908 | Uniprot_SwissProt_Accession:P04150]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Oc1cccc(O)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ARE_BLA_agonist_ratio assay is as follows: TOX21_ARE_BLA_Agonist_ratio was designed to target transcription factor activity, specifically mapping to NFE2L2 gene(s) using a positive control of Beta-Naphthoflavone The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S=C(NCCCN1CCOCC1)NCCNc1nc2c(cc(c(c2)C)C)cc1C#N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: O=C(N)C1CCN(CC1)C(=O)Nc1ccc(cc1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_VDR_BLA_antagonist_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cc(O)c(Cl)cc1C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O1C23C(C(C1(C=C3)C)C(=O)NCc1occc1)C(=O)N(C2)Cc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_GRE_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element GRE, which is responsive to the endogenous human nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) [GeneSymbol:NR3C1 | GeneID:2908 | Uniprot_SwissProt_Accession:P04150]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1ccc(O)c(C(C)(C)C)c1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_ISRE_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element ISRE, which is responsive to the endogenous human interferon regulatory factor 1 [GeneSymbol:IRF1 | GeneID:3659 | Uniprot_SwissProt_Accession:P10914]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Oc1cc(Cl)ccc1Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: COC(=O)C1C(O)=C(C=Nc2ccccc2)C(=O)CC1(C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: s1c2c(n(c(c2)C(=O)Nc2cc3OCCOc3cc2)C)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the NVS_NR_hPPARg assay is as follows: Changes to fluorescence polarization signals produced from the receptor-ligand binding of the key ligand [Fluorescent Ligand] are indicative of a change in receptor function and kinetics for the human peroxisome proliferator-activated receptor gamma [GeneSymbol:PPARG | GeneID:5468 | Uniprot_SwissProt_Accession:P37231]. The biological focus is loss of receptor binding and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=N[O-].[Na+]
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier (BBB) is the protection layer that blocks most foreign drugs. Thus the ability of a drug to penetrate the barrier to deliver to the site of action forms a crucial challenge in development of drugs for central nervous system.
Question: Given a drug SMILES string, predict whether it
(A) does not cross the BBB (B) crosses the BBB
Drug SMILES: CCNC1C2CCC(C2)C1c1ccccc1
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O=C(NC1C(NC(=O)c2occc2)CCCC1)c1occc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: COC(=O)c1ccc2ccccc2n1
Answer:
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(A)
|
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Antagonist_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: OCCCCCCCl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ERa_LUC_BG1_Antagonist assay is as follows: Measures inhibition of estrogen receptor signaling in ovarian cells.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
Answer:
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(B)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_M_19_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene M_19, which is used as an internal marker. The biological focus is none of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CN(N=O)c1ccc([N+](=O)[O-])cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_HSE_BLA_agonist_ratio assay is as follows: TOX21_HSE_BLA_Agonist_ratio was designed to target transcription factor activity, specifically mapping to HSF1 gene(s) using a positive control of 17-AAG The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S=C(N1CC(OC(C1)C)C)c1cc([N+]([O-])=O)ccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_HSE_BLA_agonist_ch1 assay is as follows: TOX21_HSE_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target transcription factor activity, specifically mapping to HSF1 gene(s) using a positive control of 17-AAG The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Clc1ccc(OC(C)C(=O)Nc2ncccn2)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ARE_BLA_Agonist_ch1 assay is as follows: TOX21_ARE_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target transcription factor activity, specifically mapping to NFE2L2 gene(s) using a positive control of Beta-Naphthoflavone The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: s1c2c(n3c(c2)c(=O)n(nc3CC)CC(=O)NCCCN2CCCC2=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: s1c2CCC(Cc2cc1c1n(CC=C)c(SCC(=O)N)nn1)CC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RARg_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RARg, also known as human retinoic acid receptor, gamma [GeneSymbol:RARG | GeneID:5916 | Uniprot_SwissProt_Accession:P13631]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1ccccc1O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O=C1N(CC(CC1)C(=O)NCc1c(OC)cccc1)CCCc1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: OC1C2N(CCC1)CCc1c2[nH]c2c1cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: OC1CCN(CC1)C(Oc1ccc(Oc2ccccc2)cc1)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCN(CC)CC)CCC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O1CCN(CCOCCOCCN(CCOCC1)C(OCCCC)=O)C(OCCCC)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: OCC(NCc1ccc(cc1)c1ccccc1)(CO)CO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCN(CC)C(=O)CSc1nsc(SCC(=O)N(CC)CC)c1C#N
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Antagonist_ratio assay is as follows: TOX21_AR_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of Cyproterone acetate The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C1CCC(=O)N1Cl
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S1(=O)(=O)N=C(N2C(CCC2)C(=O)N2CCN(CC2)c2c(OCC)cccc2)c2c1cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S1c2c(N(C(=O)CCN3CCOCC3)c3c1cccc3)ccc(NC(OCC)=O)c2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Antagonist_ch2 assay is as follows: TOX21_AR_BLA_Antagonist_ch2 was designed to measure cleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of Cyproterone acetate The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)Oc1ccc(C(C)=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_BE3C_TGFb1_down assay is as follows: TGF-b1 antibody is used to tag and quantify the level of transforming growth factor, beta 1 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines [GeneSymbol:TGFB1 | GeneID:7040 | Uniprot_SwissProt_Accession:P01137]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C[As](C)(=O)O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(=O)(=O)(N1CCN(CC1)C)c1ccc(N(CC(=O)NCc2sccc2)CC)nc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: O=C(NCC(O)=O)C(/NC(=O)c1ccccc1)=C/c1cc2c(n(c3c2cccc3)C)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O=C(Nc1c(c2ccccc2)cccc1)C(N1CCC(CC1)C)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: s1c2c(=O)n(CCC(=O)N3CCC(CC3)C(OCC)=O)c(=O)[nH]c2cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An antagonist inhibits the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an antagonist for M1 muscarinic receptor (B) is an antagonist for M1 muscarinic receptor
Drug SMILES: O1\C(c2c(C1=O)cccc2)=C(\C(=O)C)C(OCC)=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O=c1c(n[nH]c(c2ccccc2)c1)C(=O)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S(=O)(=O)(NCCc1cc(ccc1)C)c1cc2NC(=O)CSc2cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: S(=O)(=O)(N)c1cc(NC(=O)CSc2nc([nH]n2)c2ccccc2)ccc1OC
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCC(CC1)Cn1c(=O)c2c([nH]c1=O)cccc2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: Clc1c(NNC(=O)c2c(n(nc2)c2ccccc2)CCC)cc(cc1)C(F)(F)F
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(c1ccc(C(=O)/C=C\c2ccc(N)cc2)cc1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products, and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Estrogen receptor (ER), a nuclear hormone receptor, plays an important role in development, metabolic homeostasis and reproduction. Endocrine disrupting chemicals (EDCs) and their interactions with steroid hormone receptors like ER causes disruption of normal endocrine function.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in an ER alpha full length assay (B) is toxic in an ER alpha full length assay
Drug SMILES: O=Cc1cccc(Br)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O=C1C(N2CCN(CC2)C(OCC)=O)=C(NCCN(CCC)CCC)C1=O
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1[nH]c(cc(=O)n1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Agonist_ch1 assay is as follows: TOX21_AR_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of R1881 The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2].[Na+].[Na+].[Na+]
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(Cc1nc2n([nH]cc2c(=O)n1)c1ccccc1)c1ncccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: s1c2c(CCN(C2)C)c2c1nc(SCC=C)n(c2=O)c1ccccc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: O=C(N\N=C\C=C/c1ccccc1)c1n[nH]c(c1)C
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARd_BLA_antagonist_ratio assay is as follows: TOX21_PPARD_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to PPARD gene(s) using a positive control of MK886 The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)c1ccc(O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ERa_BLA_Agonist_ch1 assay is as follows: TOX21_ERa_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to ESR1 gene(s) using a positive control of 17b-estradiol The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC/C=C\CC/C=C/CO
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: S(=O)(=O)(c1sc(N2CCCC2=O)nc1)c1ccc([N+]([O-])=O)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: S(=O)(=O)(NC(c1ccc(cc1)C)CC(OCC)=O)c1cc2sc(=O)[nH]c2cc1
Answer:
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(A)
|
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_FXR_BLA_antagonist_ratio assay is as follows: TOX21_FXR_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to NR1H4 gene(s) using a positive control of Guggulsterone The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C1CSCCS1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(=O)(=O)(Nc1cc2c(oc(c2C(OCCOC)=O)C)cc1)c1ccc(F)cc1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: Clc1ncccc1C(OC(C(=O)Nc1c(OC)ccc([N+]([O-])=O)c1)C)=O
Answer:
|
(A)
|
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARg_BLA_antagonist_ratio assay is as follows: TOX21_PPARg_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to PPARG gene(s) using a positive control of GW9662 The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1ccc([N+](=O)[O-])c(N)c1
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S1c2c(NC(=O)c3c1cccc3)cc1OCCOc1c2
Answer:
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(A)
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Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_SOMI_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is somitogenesis.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cl.NCC1(Cc2noc(=O)[nH]2)CCCCC1
Answer:
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(A)
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