task stringclasses 15
values | split stringclasses 2
values | prompt stringlengths 106 1.22k | response stringlengths 2 921 | messages stringlengths 182 1.31k |
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natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Ficiolide I? | Pestalotiopsis fici | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Ficiolide I?"}, {"role": "assistant", "content": "Pe... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Nodulisporic acid C1? | Nodulisporium sp. MF5954 | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Nodulisporic acid C1?"}, {"role": "assistant", "cont... |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl | Indatraline | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl"}, {"role": "assistant", "content": "Indatraline"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of 2-methyl-3-pentyl-4-O-methyl-prodiginine? | SMILES: CCCCCC1=C(C)NC(C=C2N=C(C3=CC=CN3)C=C2OC)=C1OC | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 2-methyl-3-pentyl-4-O-methyl-prodiginine?"}, {"role": "assistant", "content": "SMILES: CCCCCC1=C(C)NC(C=C2N=C(C3=CC=CN3)C=C2OC)=C1OC"}] |
drug_synonyms | train | Instructions: List up to six known names or synonyms for the drug below.
Question: What other names is Liothyronine known by? | 3,3',5-triiodo-L-thyronine, 3,5,3'-Triiodo-L-thyronine, 3,5,3'-Triiodothyronine, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine, L-3,5,3'-Triiodothyronine, L-T3 | [{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Liothyronine known by?"}, {"role": "assistant", "content": "3,3',5-triiodo-L-thyronine, 3,5,3'-Triiodo-L-thyronine, 3,5,3'-Triiodothyronine, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phen... |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of Terfenadine? | GUGOEEXESWIERI-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Terfenadine?"}, {"role": "assistant", "content": "GUGOEEXESWIERI-UHFF... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Pestalotiopin A? | Pestalotiopsis sp. | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Pestalotiopin A?"}, {"role": "assistant", "content":... |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CC)C)C=CC(=C4)OC(=O)CC | Estriol tripropionate | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CC)C)C=CC(=C4)OC(=O)CC"}, {"role": "assistant", "content": "Estriol tripropionate"}] |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C4=CC=C(C=C4)OCCN(C)C)OC)C | Beloranib | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C4=CC=C(C=C4)OCCN(C)C)OC)C"}, {"role": "assistant", "content": "Beloranib"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Curacozole? | SMILES: CCC(C)C1C(=O)NCC2=NC(=CO2)C3=NC(=C(O3)C)C4=NC(=CS4)C5=NC(=CS5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)NC(C(=O)N1)C(C)CC | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Curacozole?"}, {"role": "assistant", "content": "SMILES: CCC(C)C1C(=O)NCC2=NC(=CO2)C3=NC(=C(O3)C)C4=NC(=CS4)C5=NC(=CS5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)NC(C(=O)N1)C(C)CC"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Polonicin A? | SMILES: CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC[C@@H](C)[C@H]1OC(=O)[C@@H]1CO | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Polonicin A?"}, {"role": "assistant", "content": "SMILES: CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC[C@@H](C)[C@H]1OC(=O)[C@@H]1CO"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Scorodonin? | SMILES: OCC=C=CC#CCCl | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Scorodonin?"}, {"role": "assistant", "content": "SMILES: OCC=C=CC#CCCl"}] |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: CCCCCCCCC(C)C1(C... | QED: 0.62
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C1=CC(=C2C(=... | Unknown-bacterium | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: COc1cc(/C=C/C(=O... | QED: 0.61
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of 3-((E)-2-carboxyethenyl)-5-(4-hydroxyphenyl)-4-pyrone-2-carboxylic acid? | SMILES: C1=CC(=CC=C1C2=COC(=C(C2=O)/C=C/C(=O)O)C(=O)O)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 3-((E)-2-carboxyethenyl)-5-(4-hydroxyphenyl)-4-pyrone-2-carboxylic acid?"}, {"role": "assistant", "content": "SMILES: C1=CC(=CC=C1C2=COC(=C(C2=O)/C=C/C(=O)O)C(=O)O)O"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Aposphaerin C? | SMILES: CCC/C=C/C1CC(=O)C2=C(O1)C=C(C=C2CC(=O)O)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Aposphaerin C?"}, {"role": "assistant", "content": "SMILES: CCC/C=C/C1CC(=O)C2=C(O1)C=C(C=C2CC(=O)O)O"}] |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Euparvic acid? | Eupenicillium parvum | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Euparvic acid?"}, {"role": "assistant", "content": "... |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of NPS-2143? | SMILES: CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C(=CC=C3)Cl)C#N)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of NPS-2143?"}, {"role": "assistant", "content": "SMILES: CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C(=CC=C3)Cl)C#N)O"}] |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
generation_for_target | train | Instructions: Design a small molecule antibiotic for the following pathogen.
Context: Methicillin-resistant Staphylococcus aureus is a major hospital-acquired pathogen causing skin, blood, and bone infections.
Question: Generate a single antibacterial molecule against Staphylococcus aureus (MRSA), prioritizing low MIC,... | SMILES: O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1 | [{"role": "user", "content": "Instructions: Design a small molecule antibiotic for the following pathogen.\nContext: Methicillin-resistant Staphylococcus aureus is a major hospital-acquired pathogen causing skin, blood, and bone infections.\nQuestion: Generate a single antibacterial molecule against Staphylococcus aure... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C[C@@]12C[C@... | Aspergillus | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of Cligosiban? | SMILES: COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of Cligosiban?"}, {"role": "assistant", "content": "SMILES: COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl"}] |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Lyngbyapeptin C? | Cyanobacterium sp. | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Lyngbyapeptin C?"}, {"role": "assistant", "content":... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Clitocybulol D? | Pleurotus cystidiosus | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Clitocybulol D?"}, {"role": "assistant", "content": ... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: CC1=CC(=CC(=... | Ascomyces | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC(O)=O | epoprostenol | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H]2O\\C(C[C@H]12)=C/CCCC(O)=O"}, {"role": "assistant", "content": "epoprostenol"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of 3-bromo- 4-methoxybenzyl alcohol? | SMILES: COC1=C(C=C(C=C1)CO)Br | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 3-bromo- 4-methoxybenzyl alcohol?"}, {"role": "assistant", "content": "SMILES: COC1=C(C=C(C=C1)CO)Br"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of 7-Chloro-1-O-methyl-w-hydroxyemodin? | SMILES: COC1=C2C(=CC(=C1)CO)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 7-Chloro-1-O-methyl-w-hydroxyemodin?"}, {"role": "assistant", "content": "SMILES: COC1=C2C(=CC(=C1)CO)C(=O)C3=CC(=C(C(=C3C2=O)O)Cl)O"}] |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of Ristianol? | OYJOLTPPSDAGJC-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Ristianol?"}, {"role": "assistant", "content": "OYJOLTPPSDAGJC-UHFFFA... |
drug_id_lookup | train | Instructions: Identify the DrugBank accession ID for the named drug.
Question: What is the DrugBank ID of 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE? | DB06856 | [{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE?"}, {"role": "assistant", "content": "DB06856"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of 9-desmethylherbarine? | SMILES: CC1(CC2=C(CO1)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 9-desmethylherbarine?"}, {"role": "assistant", "content": "SMILES: CC1(CC2=C(CO1)C(=O)C3=C(C=C(C=C3C2=O)OC)O)O"}] |
drug_cas_lookup | train | Instructions: Provide the CAS Registry Number for the named drug.
Question: What is the CAS number of Enviroxime? | 72301-79-2 | [{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Enviroxime?"}, {"role": "assistant", "content": "72301-79-2"}] |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: Cn1nnnc1SCC1=C(C... | QED: 0.15
Lipinski: Fail | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of CJ-17665? | SMILES: CC1(C)C=CC2:C(:C:C:C3:C:2[N+]([O-])=C2C3=CC34NC(=O)C5(CCCN5C3=O)C[C@H]4C2(C)C)O1 | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of CJ-17665?"}, {"role": "assistant", "content": "SMILES: CC1(C)C=CC2:C(:C:C:C3:C:2[N+]([O-])=C2C3=CC34NC(=O)C5(CCCN5C3=O)C[C@H]4C2(C)C)O1"}] |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Annularin F? | SMILES: CC[C@H]1C2=C(C(=CC(=O)O2)OC)C(=O)O1 | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Annularin F?"}, {"role": "assistant", "content": "SMILES: CC[C@H]1C2=C(C(=CC(=O)O2)OC)C(=O)O1"}] |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 27686-84-6? | Masoprocol | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 27686-84-6?"}, {"role": "assistant", "content": "Masoprocol"}] |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: Clc1ccc(-c2csc(N... | QED: 0.21
Lipinski: Fail | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: CC1=CC=C[C@H... | Kitasatospora | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Gabosine J? | Streptomyces cellulosae FH-S 1096 | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Gabosine J?"}, {"role": "assistant", "content": "Str... |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of Talarozole? | SNFYYXUGUBUECJ-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Talarozole?"}, {"role": "assistant", "content": "SNFYYXUGUBUECJ-UHFFF... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 1361644-26-9? | Aldoxorubicin | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 1361644-26-9?"}, {"role": "assistant", "content": "Aldoxorubicin"}] |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: CC(C)(C(CC/C... | Unknown-fungus | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
peptide_design | train | Instructions: Design a short antimicrobial peptide (AMP) for the following pathogen.
Context: Methicillin-resistant Staphylococcus aureus is a major hospital-acquired pathogen causing skin, blood, and bone infections.
Question: Generate a single 10–30 residue antimicrobial peptide against Staphylococcus aureus (MRSA), ... | Sequence: VTCFCRRRGCASRERLIGYCRFGNTIYGLCCRR | [{"role": "user", "content": "Instructions: Design a short antimicrobial peptide (AMP) for the following pathogen.\nContext: Methicillin-resistant Staphylococcus aureus is a major hospital-acquired pathogen causing skin, blood, and bone infections.\nQuestion: Generate a single 10\u201330 residue antimicrobial peptide a... |
generation_for_target | train | Instructions: Design a small molecule antibiotic for the following pathogen.
Context: ESBL-producing or carbapenem-resistant E. coli causes severe urinary tract and bloodstream infections, often untreatable.
Question: Generate a single antibacterial molecule against Escherichia coli (ESBL+ / CRE), prioritizing low MIC,... | SMILES: CC1=C(C(=C(N1)C(=O)NC2=NC3=C(C=C(C=C3S2)C(=O)OC)N4CC[C@@H](C4)N)Cl)Cl | [{"role": "user", "content": "Instructions: Design a small molecule antibiotic for the following pathogen.\nContext: ESBL-producing or carbapenem-resistant E. coli causes severe urinary tract and bloodstream infections, often untreatable.\nQuestion: Generate a single antibacterial molecule against Escherichia coli (ESB... |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of pixantrone? | SMILES: NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of pixantrone?"}, {"role": "assistant", "content": "SMILES: NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O"}] |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
drug_cas_lookup | train | Instructions: Provide the CAS Registry Number for the named drug.
Question: What is the CAS number of Cenobamate? | 913088-80-9 | [{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Cenobamate?"}, {"role": "assistant", "content": "913088-80-9"}] |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Compound 6 2-ethyl-5-hydroxy-6-methyl-4H-chromen-4-one? | Microbispora sp. TBRC6027 | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Compound 6 2-ethyl-5-hydroxy-6-methyl-4H-chromen-4-o... |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: COC1=CC(=C(C=C1)OC)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N | 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: COC1=CC(=C(C=C1)OC)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N"}, {"role": "assistant", "content": "8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine"}] |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C[C@H]1CC[C@... | Stachybotrys | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of Rociclovir? | SMILES: CC(C)OCC(COC(C)C)OCN1C=NC2=CN=C(N=C21)N | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of Rociclovir?"}, {"role": "assistant", "content": "SMILES: CC(C)OCC(COC(C)C)OCN1C=NC2=CN=C(N=C21)N"}] |
drug_synonyms | train | Instructions: List up to six known names or synonyms for the drug below.
Question: What other names is Tetrafluoroaluminate Ion known by? | Tetrafluoroaluminate anion, Tetrafluoroaluminate Ion, tetrafluoroaluminate(1−) | [{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Tetrafluoroaluminate Ion known by?"}, {"role": "assistant", "content": "Tetrafluoroaluminate anion, Tetrafluoroaluminate Ion, tetrafluoroaluminate(1\u2212)"}] |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: COc1cc(-c2sc3nc(... | QED: 0.75
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: Cc1nc2c3c(ncn2n1... | QED: 0.52
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 29584-22-3? | Zuretinol acetate | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 29584-22-3?"}, {"role": "assistant", "content": "Zuretinol acetate"}] |
drug_synonyms | train | Instructions: List up to six known names or synonyms for the drug below.
Question: What other names is Drostanolone propionate known by? | 17β-Hydroxy-2α-methyl-5α-androstan-3-one propionate, 2M-DHTP, 2MDTP, 2α-Methyl-4,5-dihydrotestosterone propionate, Blackburn Compound, Dromostanolone propionate | [{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Drostanolone propionate known by?"}, {"role": "assistant", "content": "17\u03b2-Hydroxy-2\u03b1-methyl-5\u03b1-androstan-3-one propionate, 2M-DHTP, 2MDTP, 2\u03b1-Methyl-4,5-dihydrotesto... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Incarnal? | Gloeostereum incarnatum | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Incarnal?"}, {"role": "assistant", "content": "Gloeo... |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
drug_id_lookup | train | Instructions: Identify the DrugBank accession ID for the named drug.
Question: What is the DrugBank ID of Tesofensine? | DB06156 | [{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of Tesofensine?"}, {"role": "assistant", "content": "DB06156"}] |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Ganoderic acid-AM1? | Ganoderma amboinense | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Ganoderic acid-AM1?"}, {"role": "assistant", "conten... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C[C@@H]([C@H... | Pisolithus | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_synonyms | train | Instructions: List up to six known names or synonyms for the drug below.
Question: What other names is Bunazosin known by? | Bunazosin | [{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is Bunazosin known by?"}, {"role": "assistant", "content": "Bunazosin"}] |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of Camobucol? | FGBGXESDYFKUFX-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Camobucol?"}, {"role": "assistant", "content": "FGBGXESDYFKUFX-UHFFFA... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Asperterpene L? | Aspergillus terreus | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Asperterpene L?"}, {"role": "assistant", "content": ... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product ε-Rhodomycinon? | Streptomyces coeruleorubidus | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product \u03b5-Rhodomycinon?"}, {"role": "assistant", "conte... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 5636-83-9? | Dimetindene | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 5636-83-9?"}, {"role": "assistant", "content": "Dimetindene"}] |
generation_for_target | train | Instructions: Design a small molecule antibiotic for the following pathogen.
Context: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes.
Question: Generate a single antibacterial molecule against Mycobacterium tuberculosis, prioritizing low MIC, drug-likeness (Lipinski-comp... | SMILES: COCCNC(=O)Cc1ccc(O)c(Cl)c1 | [{"role": "user", "content": "Instructions: Design a small molecule antibiotic for the following pathogen.\nContext: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes.\nQuestion: Generate a single antibacterial molecule against Mycobacterium tuberculosis, prioritizing low M... |
drug_id_lookup | train | Instructions: Identify the DrugBank accession ID for the named drug.
Question: What is the DrugBank ID of S-55746? | DB18365 | [{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of S-55746?"}, {"role": "assistant", "content": "DB18365"}] |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of piroheptine? | NKJQZSDCCLDOQH-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of piroheptine?"}, {"role": "assistant", "content": "NKJQZSDCCLDOQH-UHFF... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: O=C1O/C(=C\c2ccc... | QED: 0.39
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 72324-18-6? | Stepronin | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 72324-18-6?"}, {"role": "assistant", "content": "Stepronin"}] |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product (2S,4S)-globoscinic acid? | Xylaria globosa | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product (2S,4S)-globoscinic acid?"}, {"role": "assistant", "... |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Microansamycin B? | Micromonospora sp. | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Microansamycin B?"}, {"role": "assistant", "content"... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 14392-02-0? | Chromium Cr-51 | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 14392-02-0?"}, {"role": "assistant", "content": "Chromium Cr-51"}] |
drug_id_lookup | train | Instructions: Identify the DrugBank accession ID for the named drug.
Question: What is the DrugBank ID of (S)-iclaprim? | DB07938 | [{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of (S)-iclaprim?"}, {"role": "assistant", "content": "DB07938"}] |
drug_from_smiles | train | Instructions: Identify the drug whose structure is given.
Question: Which approved or investigational drug has the SMILES below?
SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O | DRF-1042 | [{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O"}, {"role": "assistant", "content": "DRF-1042"}] |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 39715-02-1? | Endralazine | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 39715-02-1?"}, {"role": "assistant", "content": "Endralazine"}] |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C[C@@H]([C@@... | Sordaria | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: C[C@@H]([C@H... | Polyporus | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: C1=CC=C(C=C1)C[C... | QED: 0.74
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: O=C1CCC(NC(=O)c2... | QED: 0.72
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of Pamidronic acid? | SMILES: C(CN)C(O)(P(=O)(O)O)P(=O)(O)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of Pamidronic acid?"}, {"role": "assistant", "content": "SMILES: C(CN)C(O)(P(=O)(O)O)P(=O)(O)O"}] |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | Yes | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Strevertene B? | SMILES: CC[C@@H]1[C@H](C[C@H](C[C@H](CCC[C@H](C[C@H]([C@H]([C@@H](/C=C\C=C/C=C\C=C/C=C\[C@@H]([C@H](OC1=O)C)C)O)C(=O)O)O)O)O)O)O | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Strevertene B?"}, {"role": "assistant", "content": "SMILES: CC[C@@H]1[C@H](C[C@H](C[C@H](CCC[C@H](C[C@H]([C@H]([C@@H](/C=C\\C=C/C=C\\C=C/C=C\\[C@@H]([C@H](OC1=O)C)C)O)C(=O)O)O)O)O)O)O... |
natural_product_origin_smiles | train | Instructions: Identify the producing genus for the natural product whose structure is below.
Context: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).
Question: Which genus most likely produces this compound?
SMILES: CC(=O)OC[C@]... | Botryotinia | [{"role": "user", "content": "Instructions: Identify the producing genus for the natural product whose structure is below.\nContext: Many antibiotics derive from specific bacterial or fungal genera (Streptomyces produces vancomycin, Penicillium produces penicillin, etc.).\nQuestion: Which genus most likely produces thi... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: Clc1ncnc2c1nc(C#... | QED: 0.41
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Ustilaginoidin A? | Ustilaginoidea virens | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Ustilaginoidin A?"}, {"role": "assistant", "content"... |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of (3S)‐8‐(β‐D‐glucopyranosyloxy)‐3‐[(1E,3E,5E)‐hepta‐1,3,5‐trienyl]‐3,4‐dihydro‐6‐hydroxy‐5‐methyl‐1H‐2‐benzopyran‐1‐one? | SMILES: C/C=C/C=C/C=C/[C@@H]1CC2=C(C(=CC(=C2C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O1 | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of (3S)\u20108\u2010(\u03b2\u2010D\u2010glucopyranosyloxy)\u20103\u2010[(1E,3E,5E)\u2010hepta\u20101,3,5\u2010trienyl]\u20103,4\u2010dihydro\u20106\u2010hydroxy\u20105\u2010methyl\u20101... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: CC1=C(C(=CC=C1)N... | QED: 0.50
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Phialophoriol? | Phialophora sp. | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Phialophoriol?"}, {"role": "assistant", "content": "... |
natural_product_origin | train | Instructions: Identify the producing organism for the named natural product.
Context: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.
Question: Which organism produces the natural product Secocitreoanthrasteroid? | Penicillium citreo | [{"role": "user", "content": "Instructions: Identify the producing organism for the named natural product.\nContext: Many clinically important antibiotics are natural products produced by soil bacteria and fungi.\nQuestion: Which organism produces the natural product Secocitreoanthrasteroid?"}, {"role": "assistant", "c... |
natural_product_smiles | train | Instructions: Provide the canonical SMILES for the named natural product.
Question: What is the SMILES of Orthosporinin? | SMILES: C/C=C/C1=CC2=CC(O)=CC(O)=C2C(=O)O1 | [{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Orthosporinin?"}, {"role": "assistant", "content": "SMILES: C/C=C/C1=CC2=CC(O)=CC(O)=C2C(=O)O1"}] |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
safety_prediction | train | Instructions: Predict the hemolytic activity of the following antimicrobial peptide.
Context: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.
Question: Will this peptide cause hemolysis at therapeutic concentrations? Answer Yes or No.
Peptide se... | No | [{"role": "user", "content": "Instructions: Predict the hemolytic activity of the following antimicrobial peptide.\nContext: Hemolytic peptides lyse red blood cells, limiting therapeutic use. We want HIGH antibacterial activity with LOW hemolysis.\nQuestion: Will this peptide cause hemolysis at therapeutic concentratio... |
drug_inchi_key | train | Instructions: Provide the Standard InChI Key for the named drug.
Context: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.
Question: What is the Standard InChI Key of Pentoxyverine? | CFJMRBQWBDQYMK-UHFFFAOYSA-N | [{"role": "user", "content": "Instructions: Provide the Standard InChI Key for the named drug.\nContext: The InChI Key is a 27-character hash that uniquely identifies a chemical structure across databases.\nQuestion: What is the Standard InChI Key of Pentoxyverine?"}, {"role": "assistant", "content": "CFJMRBQWBDQYMK-UH... |
drug_likeness | train | Instructions: Evaluate the drug-likeness of the following compound.
Context: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.
Question: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.
Compound SMILES: NC1=NCC(Cc2cc(CO... | QED: 0.59
Lipinski: Pass | [{"role": "user", "content": "Instructions: Evaluate the drug-likeness of the following compound.\nContext: Drug-likeness is summarized by Bickerton's QED score and Lipinski's Rule of Five.\nQuestion: For this compound, report (a) QED in [0,1], rounded to 2 decimals, and (b) whether it passes Lipinski's Rule of Five.\n... |
drug_reverse_cas | train | Instructions: Identify the drug given its CAS Registry Number.
Question: Which drug has CAS number 2595-97-3? | D-Allopyranose | [{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 2595-97-3?"}, {"role": "assistant", "content": "D-Allopyranose"}] |
drug_smiles | train | Instructions: Provide the canonical SMILES string for the named drug.
Question: What is the SMILES of Clonazolam? | SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4Cl | [{"role": "user", "content": "Instructions: Provide the canonical SMILES string for the named drug.\nQuestion: What is the SMILES of Clonazolam?"}, {"role": "assistant", "content": "SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4Cl"}] |
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