Dataset Viewer
Auto-converted to Parquet Duplicate
task
stringclasses
53 values
split
stringclasses
2 values
prompt
stringlengths
100
2.13k
response
stringlengths
2
8.22k
messages
stringlengths
2
9.17k
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"}]
End of preview. Expand in Data Studio
README.md exists but content is empty.
Downloads last month
104