id int64 0 50.6k | question stringlengths 2.43k 3.21k | answer dict | dataset_name stringclasses 9
values | endpoint stringclasses 48
values | source_index int64 0 50.6k |
|---|---|---|---|---|---|
0 | The following molecule binds to the Estrogen Receptor Ligand Binding Domain (ER-LBD), affecting estrogen signaling pathways. This assay evaluates more direct binding mechanisms compared to the full receptor activity assay.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representati... | {
"answer": "C24=O.CCCCCCCCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER-LBD | 0 |
1 | The following molecule activates or disrupts the p53 pathway, a critical tumor suppressor pathway involved in cell cycle control and apoptosis. p53 is known as the 'guardian of the genome' and responds to DNA damage and cellular stress by inducing cell cycle arrest, DNA repair, and apoptosis (cell death). This assay ev... | {
"answer": "C3C4.C=CC2=O.O45.c15ccccc1"
} | tox21_df | tox21_SR-p53 | 1 |
2 | The following molecule activates the Antioxidant Response Element (ARE) pathway, which regulates cellular antioxidant defense mechanisms. This assay evaluates whether the chemical can activate or inhibit the cell's antioxidant defense system in response to oxidative stress.
SAFE (Sequential Attachment-based Fragment E... | {
"answer": "C=C(C)C2=O.c13ccc(Cl)c(Cl)c1"
} | tox21_df | tox21_SR-ARE | 2 |
4 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "CC2.c13ccc([N+](=O)[O-])cc1"
} | ames | ames | 4 |
5 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CC(C)C3.c14ccc(N)cc1"
} | tox21_df | tox21_NR-ER | 5 |
6 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "C25=O.CCCCC(C3)CC.N4(C)C.c15ccc4c([N+](=O)[O-])c1"
} | ames | ames | 6 |
7 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C9(C)(C)C.N17CCc2cc3nc9oc3c(C)c2CC1"
} | herg_unified | herg_unified | 7 |
9 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C[C@H]58.c18ccc(Cl)cc1"
} | herg_unified | herg_unified | 9 |
10 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CCC3C.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER | 10 |
11 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "c16ccc5c(Cl)c1.c19ccc(Cl)cc1.n17c9nc2cc(F)c(F)cc21"
} | herg_unified | herg_unified | 11 |
13 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C%12C%10.c17ccc2ncc(Cl)c%12c2n1"
} | herg_unified | herg_unified | 13 |
17 | The following molecule inhibits CYP P450 2C9 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2C9 plays a major role in oxidation of both xenobiotic and endogenous compounds. Inhibition can impair metabolic clea... | {
"answer": "C89.c1%10cccs1.c15ncc2nc%10c(=O)n8c2n1"
} | metabolism | cyp2c9_veith | 17 |
18 | The following molecule activates or disrupts the Peroxisome Proliferator-Activated Receptor gamma (PPAR-gamma) pathway, which regulates glucose and lipid metabolism, cell differentiation, and inflammatory responses. This assay evaluates whether the chemical can activate PPAR-gamma, potentially affecting metabolic disea... | {
"answer": "C3C(O)C4.C=CC2=O.O45.c15ccccc1"
} | tox21_df | tox21_NR-PPAR-gamma | 18 |
23 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "CC2.c13ccc([N+](=O)[O-])cc1"
} | tox21_df | tox21_SR-MMP | 23 |
24 | The following molecule activates the Heat Shock Response Element (HSE) pathway, which responds to cellular stress and protein misfolding. Cells respond to protein denaturation stress (heat, toxic substances, etc.) by inducing the production of heat shock proteins (HSP) to repair damaged proteins. This assay evaluates w... | {
"answer": "C24=O.CCC3(C)C(=O)CCl.c14cc(Cl)c(C)c(Cl)c1"
} | tox21_df | tox21_SR-HSE | 24 |
26 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "C24=O.CCC3C.c14ccc(O)cc1"
} | tox21_df | tox21_NR-AhR | 26 |
27 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "CC2.c13cc(O)ccc1C"
} | ames | ames | 27 |
28 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C3C.N234.c14cccc(O)c1"
} | tox21_df | tox21_NR-ER | 28 |
29 | The following molecule activates the Heat Shock Response Element (HSE) pathway, which responds to cellular stress and protein misfolding. Cells respond to protein denaturation stress (heat, toxic substances, etc.) by inducing the production of heat shock proteins (HSP) to repair damaged proteins. This assay evaluates w... | {
"answer": "N23.O=C2CCl"
} | tox21_df | tox21_SR-HSE | 29 |
32 | The following molecule inhibits or activates Aromatase, an enzyme essential for estrogen (female hormone) biosynthesis. This assay evaluates whether the chemical can affect aromatase enzyme activity, thereby influencing estrogen levels. Disruption of estrogen balance is important for reproductive health.
SAFE (Sequent... | {
"answer": "C4[C@@H](C)N.c12cc4c3cc1Br"
} | tox21_df | tox21_NR-Aromatase | 32 |
34 | The following molecule binds to the Estrogen Receptor Ligand Binding Domain (ER-LBD), affecting estrogen signaling pathways. This assay evaluates more direct binding mechanisms compared to the full receptor activity assay.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representati... | {
"answer": "C24=O.CCCCCCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER-LBD | 34 |
35 | The following molecule inhibits CYP P450 2C19 (Veith et al.). The CYP P450 genes are essential for the breakdown (metabolism) of various molecules and chemicals within cells. Inhibiting these enzymes can lead to poor metabolism of this drug and co-administered drugs, increasing the risk of drug-drug interactions and ad... | {
"answer": "C5C8.C6C7.c17ccccc1.c18ccccc1"
} | metabolism | cyp2c19_veith | 35 |
36 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "C25=O.C3(C)C.COP(N)(=S)O4.c14ccccc15"
} | tox21_df | tox21_NR-AhR | 36 |
37 | The following molecule activates the Heat Shock Response Element (HSE) pathway, which responds to cellular stress and protein misfolding. Cells respond to protein denaturation stress (heat, toxic substances, etc.) by inducing the production of heat shock proteins (HSP) to repair damaged proteins. This assay evaluates w... | {
"answer": "C4(N)=O.O23.c13ccccc14"
} | tox21_df | tox21_SR-HSE | 37 |
38 | The following molecule inhibits CYP P450 2C9 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2C9 plays a major role in oxidation of both xenobiotic and endogenous compounds. Inhibition can impair metabolic clea... | {
"answer": "C17CC1.c15ccc8cc1.c18nc2cnc6nc2n7c1=O"
} | metabolism | cyp2c9_veith | 38 |
39 | The following molecule inhibits CYP P450 2C9 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2C9 plays a major role in oxidation of both xenobiotic and endogenous compounds. Inhibition can impair metabolic clea... | {
"answer": "C2(=O)CCCCCCC(C)C.CO3.N24.c13cc5ccc1O"
} | metabolism | cyp2c9_veith | 39 |
40 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "CN1CCN6CC1.c15ccccc1Cl"
} | herg_unified | herg_unified | 40 |
42 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C[C@H]2C3.N2(C)C"
} | tox21_df | tox21_NR-ER | 42 |
43 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "CON(C)C2=O.c13ccc(Br)cc1"
} | tox21_df | tox21_NR-AhR | 43 |
44 | The following molecule inhibits CYP P450 2C9 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2C9 plays a major role in oxidation of both xenobiotic and endogenous compounds. Inhibition can impair metabolic clea... | {
"answer": "C[C@H]3C(=O)O.c13ccc4c(F)c1"
} | metabolism | cyp2c9_veith | 44 |
45 | The following molecule has been associated with reproductive system and breast disorders, which can include hormonal imbalances, fertility issues, reproductive organ complications, or breast-related conditions. These conditions can affect reproductive health, fertility, or hormonal regulation.
SAFE (Sequential Attachm... | {
"answer": "C3C6O.N45.S4(C)(=O)=O.c16ccc5cc1"
} | sider | Reproductive system and breast disorders | 45 |
46 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "[C@H]17CC[C@H]5CC1.c16ccc(F)c(F)c1"
} | herg_unified | herg_unified | 46 |
47 | The following molecule activates the Antioxidant Response Element (ARE) pathway, which regulates cellular antioxidant defense mechanisms. This assay evaluates whether the chemical can activate or inhibit the cell's antioxidant defense system in response to oxidative stress.
SAFE (Sequential Attachment-based Fragment E... | {
"answer": "C3O.C4(C)(C)C.c12cc3cc4c1O"
} | tox21_df | tox21_SR-ARE | 47 |
48 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "CC2=O.c13ccccc1C"
} | ames | ames | 48 |
49 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C%12C%10.c1%11nc2c(c(C)c1C)OCC(=O)N2"
} | herg_unified | herg_unified | 49 |
51 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "C24=O.C35=O.c14c(Cl)c(Cl)c5c(Cl)c1Cl"
} | tox21_df | tox21_NR-AhR | 51 |
52 | The following molecule activates the Heat Shock Response Element (HSE) pathway, which responds to cellular stress and protein misfolding. Cells respond to protein denaturation stress (heat, toxic substances, etc.) by inducing the production of heat shock proteins (HSP) to repair damaged proteins. This assay evaluates w... | {
"answer": "C3C4.C=C(C)C2=O.O45.c15ccccc1"
} | tox21_df | tox21_SR-HSE | 52 |
53 | The following molecule binds to the Estrogen Receptor Ligand Binding Domain (ER-LBD), affecting estrogen signaling pathways. This assay evaluates more direct binding mechanisms compared to the full receptor activity assay.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representati... | {
"answer": "CCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER-LBD | 53 |
54 | The following molecule activates or disrupts the p53 pathway, a critical tumor suppressor pathway involved in cell cycle control and apoptosis. p53 is known as the 'guardian of the genome' and responds to DNA damage and cellular stress by inducing cell cycle arrest, DNA repair, and apoptosis (cell death). This assay ev... | {
"answer": "C24=O.CCC3(C)C(=O)CCl.c14cc(Cl)c(C)c(Cl)c1"
} | tox21_df | tox21_SR-p53 | 54 |
55 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CC3(C)C.c14cccc(N)c1"
} | tox21_df | tox21_NR-ER | 55 |
56 | The following molecule inhibits CYP P450 2C9 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2C9 plays a major role in oxidation of both xenobiotic and endogenous compounds. Inhibition can impair metabolic clea... | {
"answer": "C2(=O)C4.CC3(C)C.S4C(=Nc1ccc(F)cc1)NC#N"
} | metabolism | cyp2c9_veith | 56 |
57 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "CC2.c13ccc(N)cc1"
} | tox21_df | tox21_NR-AhR | 57 |
58 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "O=C([O-])CCC2.c13ccc(Cl)cc1Cl"
} | tox21_df | tox21_NR-AhR | 58 |
59 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CC(C)C3.c14ccc(N)cc1"
} | tox21_df | tox21_NR-ER | 59 |
61 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "CCCCC(C3)CC.c14ccc(O)cc1"
} | tox21_df | tox21_SR-MMP | 61 |
62 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CCCCCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER | 62 |
63 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CCCC3"
} | tox21_df | tox21_NR-ER | 63 |
64 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "O3C.c12cc(Cl)c3cc1Cl"
} | ames | ames | 64 |
65 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C[C@@H](C2)[C@](C)(O)C3.c13ccc(Cl)cc1"
} | herg_unified | herg_unified | 65 |
66 | The following molecule activates the Aryl Hydrocarbon Receptor (AhR) pathway, which is involved in xenobiotic metabolism and immune responses. Activation of this receptor can lead to toxic effects such as liver toxicity, carcinogenicity, and immunotoxicity.
SAFE (Sequential Attachment-based Fragment Embedding) is a SM... | {
"answer": "CON(C)C2=O.c13ccc(Br)cc1"
} | tox21_df | tox21_NR-AhR | 66 |
67 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "CC3(C)C.c14cccc(N)c1"
} | tox21_df | tox21_NR-ER | 67 |
69 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "C3(C)C(=O)O.CC(C)C2"
} | tox21_df | tox21_SR-MMP | 69 |
70 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "C25=O.CCCCC(C3)CC.N4(C)C.c15ccc4cc1"
} | tox21_df | tox21_SR-MMP | 70 |
71 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "C34.O=C2CCl.c14ccccc1"
} | ames | ames | 71 |
72 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "CC2(C)C.c12cc(O)c3cc1O"
} | tox21_df | tox21_SR-MMP | 72 |
73 | The following molecule activates the Heat Shock Response Element (HSE) pathway, which responds to cellular stress and protein misfolding. Cells respond to protein denaturation stress (heat, toxic substances, etc.) by inducing the production of heat shock proteins (HSP) to repair damaged proteins. This assay evaluates w... | {
"answer": "C3C4.C=CC2=O.O45.c15ccccc1"
} | tox21_df | tox21_SR-HSE | 73 |
75 | The following molecule activates the Antioxidant Response Element (ARE) pathway, which regulates cellular antioxidant defense mechanisms. This assay evaluates whether the chemical can activate or inhibit the cell's antioxidant defense system in response to oxidative stress.
SAFE (Sequential Attachment-based Fragment E... | {
"answer": "C#CC4.C5CC2.N45C.c13ccc(Cl)cc1Cl"
} | tox21_df | tox21_SR-ARE | 75 |
77 | The following molecule activates the Antioxidant Response Element (ARE) pathway, which regulates cellular antioxidant defense mechanisms. This assay evaluates whether the chemical can activate or inhibit the cell's antioxidant defense system in response to oxidative stress.
SAFE (Sequential Attachment-based Fragment E... | {
"answer": "c12ccc(O)cc1.c13ccc(Cl)cc1"
} | tox21_df | tox21_SR-ARE | 77 |
78 | The following molecule activates the Antioxidant Response Element (ARE) pathway, which regulates cellular antioxidant defense mechanisms. This assay evaluates whether the chemical can activate or inhibit the cell's antioxidant defense system in response to oxidative stress.
SAFE (Sequential Attachment-based Fragment E... | {
"answer": "C4(N)=O.CCCCCC2.c13ccccc14"
} | tox21_df | tox21_SR-ARE | 78 |
79 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C3(=O)C4.N23.NC2=O"
} | tox21_df | tox21_NR-ER | 79 |
80 | The following molecule inhibits CYP P450 1A2 (Veith et al.). The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP1A2 localizes to the endoplasmic reticulum and its expression can be induced by polycyclic aromatic hydrocarbons (PAH... | {
"answer": "CC2(C)CN.c14ccccc1"
} | metabolism | cyp1a2_veith | 80 |
82 | The following molecule binds to the Estrogen Receptor Ligand Binding Domain (ER-LBD), affecting estrogen signaling pathways. This assay evaluates more direct binding mechanisms compared to the full receptor activity assay.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representati... | {
"answer": "C24=O.CCCCCCCCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER-LBD | 82 |
83 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "CC2.c13ccc([N+](=O)[O-])cc1"
} | tox21_df | tox21_SR-MMP | 83 |
84 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "C4(=O)O.CCCCCCCC2.c13ccc4cc1"
} | tox21_df | tox21_SR-MMP | 84 |
86 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C24=O.CCCC3.c14ccc(O)cc1"
} | tox21_df | tox21_NR-ER | 86 |
88 | The following molecule has been evaluated for hERG (human Ether-à-go-go-Related Gene) channel blocking activity under a unified hERG toxicity endpoint that combines data from the hERG, hERG inhibition, and hERG Karim sources. Blockade of the hERG channel can disrupt cardiac repolarization and lead to serious adverse ef... | {
"answer": "C3C2=O.C5(F)(F)F.CN(C)C(=S)S3.c14cccc5c1"
} | herg_unified | herg_unified | 88 |
89 | The following molecule activates or disrupts the Estrogen Receptor (ER) pathway, which regulates female sexual development and function. Disruption of this pathway can affect female reproductive development and function, and is associated with conditions such as breast cancer.
SAFE (Sequential Attachment-based Fragmen... | {
"answer": "C2(=O)C=4.C=4c1ccccc1"
} | tox21_df | tox21_NR-ER | 89 |
90 | The following molecule affects Mitochondrial Membrane Potential (MMP), which is an important indicator of mitochondrial functional status. Mitochondria are the cell's energy production factories. This assay evaluates whether the chemical can damage mitochondrial function, potentially causing problems with cellular ener... | {
"answer": "CN2C.N34.c14ccc(Cl)c(Cl)c1"
} | tox21_df | tox21_SR-MMP | 90 |
91 | The following molecule is mutagenic, meaning it can cause genetic alterations and DNA damage that may lead to cell death or severe adverse effects.
SAFE (Sequential Attachment-based Fragment Embedding) is a SMILES-compatible string representation that expresses a molecule as a dot-separated sequence of fragments.
How... | {
"answer": "CN2C.N34.c14ccc(Cl)c(Cl)c1"
} | ames | ames | 91 |
End of preview. Expand in Data Studio
Overview
MolDeTox is a benchmark dataset designed to evaluate toxicity-aware molecular editing capabilities of LLMs and VLMs. The dataset is constructed based on the concept of toxicity cliffs, where structurally similar molecules exhibit opposite toxicity labels. This design enables models to learn minimal structural modifications for detoxification while preserving physicochemical properties.
Data Sources
The dataset is derived from publicly available toxicity resources, including Therapeutics Data Commons (TDC), FDA, and SIDER. All data are processed and restructured to construct toxicity cliff pairs for benchmarking purposes.
Dataset Structure
MolDeTox consists of paired molecules with opposing toxicity labels and includes both structured data and question-answer (QA) formatted tasks. The dataset is organized into:
toxicitycliff_train.csv: Training set of toxicity cliff pairstoxicitycliff_test.csv: Test set of toxicity cliff pairsMolDeTox_QA/: QA-formatted datasets for downstream tasks
Benchmark Tasks
The benchmark is divided into three tasks:
- Toxic Fragment Identification: Identify substructures responsible for toxicity.
- Non-Toxic Fragment Generation: Propose non-toxic alternatives for toxic fragments.
- Non-Toxic Molecule Generation: Generate a detoxified molecule while preserving key physicochemical properties.
- Downloads last month
- 604