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task stringclasses 14 values	split stringclasses 1 value	prompt stringlengths 106 1.22k	response stringlengths 2 921	messages stringlengths 182 1.31k
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: C1=C(C=C2C(=C1CCC3=CC(=O)C(=CN3)O)N=C(S2)NC(=O)C4=CC(=C(N4)Br)Br)C(=O)O	[{"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...
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 Trichothiazole A?	Trichodesmium 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 Trichothiazole A?"}, {"role": "assistant", "content"...
drug_id_lookup	train	Instructions: Identify the DrugBank accession ID for the named drug. Question: What is the DrugBank ID of Tanaproget?	DB04787	[{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of Tanaproget?"}, {"role": "assistant", "content": "DB04787"}]
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@]1(C2=C(...	Penicillium	[{"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_reverse_cas	train	Instructions: Identify the drug given its CAS Registry Number. Question: Which drug has CAS number 5591-47-9?	Cyclomenol	[{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 5591-47-9?"}, {"role": "assistant", "content": "Cyclomenol"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Rubellin B?	SMILES: CC1=CC(=C2C(=C1)[C@@H]([C@]34CC5=CC(=C6C(=C5[C@H]3C=C[C@H]([C@H]4OC2=O)O)C(=O)C7=C(C=CC(=C7C6=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 Rubellin B?"}, {"role": "assistant", "content": "SMILES: CC1=CC(=C2C(=C1)[C@@H]([C@]34CC5=CC(=C6C(=C5[C@H]3C=C[C@H]([C@H]4OC2=O)O)C(=O)C7=C(C=CC(=C7C6=O)O)O)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 Cytonic acid B?	Cytonaema 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 Cytonic acid B?"}, {"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 Cordycicadin A?	Cordyceps cicadae JXCH1	[{"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 Cordycicadin A?"}, {"role": "assistant", "content": ...
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is GO-203-2C known by?	Acetyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-cysteinyl-D-glutaminyl-D-cysteinyl-D-arginyl-D-arginyl-D-lysyl-dasparaginylamide disulfide	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is GO-203-2C known by?"}, {"role": "assistant", "content": "Acetyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-cysteinyl-D-glutaminyl-D-cyste...
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Balhimycin?	SMILES: CC1C(=O)[C@@](CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C([C@H](C([C@H](O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Balhimycin?"}, {"role": "assistant", "content": "SMILES: CC1C(=O)[C@@](CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N...
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 candesartan cilexetil?	145040-37-5	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of candesartan cilexetil?"}, {"role": "assistant", "content": "145040-37-5"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Folic acid?	59-30-3	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Folic acid?"}, {"role": "assistant", "content": "59-30-3"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Phomapentenone A?	SMILES: CCCC([C@H]1[C@@H](C=C(C1=O)C)CC(CC)O)O	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Phomapentenone A?"}, {"role": "assistant", "content": "SMILES: CCCC([C@H]1[C@@H](C=C(C1=O)C)CC(CC)O)O"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of 3R,4R-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione?	SMILES: CC(C)C[C@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of 3R,4R-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione?"}, {"role": "assistant", "content": "SMILES: CC(C)C[C@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C...
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(=CC(=O)O)...	Fusarium	[{"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...
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: Nc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1	[{"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: CC(=O)N[C@H]...	Annulohypoxylon	[{"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_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 Hydroxytyrosol?	JUUBCHWRXWPFFH-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 Hydroxytyrosol?"}, {"role": "assistant", "content": "JUUBCHWRXWPFFH-U...
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 Infectopyrone A?	Stemphylium sp. 33231	[{"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 Infectopyrone A?"}, {"role": "assistant", "content":...
drug_reverse_cas	train	Instructions: Identify the drug given its CAS Registry Number. Question: Which drug has CAS number 391920-32-4?	Lubabegron	[{"role": "user", "content": "Instructions: Identify the drug given its CAS Registry Number.\nQuestion: Which drug has CAS number 391920-32-4?"}, {"role": "assistant", "content": "Lubabegron"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Longibramide M?	SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C)C(C)C)C(C)C	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Longibramide M?"}, {"role": "assistant", "content": "SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C...
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Aladorian?	865433-00-7	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Aladorian?"}, {"role": "assistant", "content": "865433-00-7"}]
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 cefradine?	RDLPVSKMFDYCOR-UEKVPHQBSA-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 cefradine?"}, {"role": "assistant", "content": "RDLPVSKMFDYCOR-UEKVPH...
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_id_lookup	train	Instructions: Identify the DrugBank accession ID for the named drug. Question: What is the DrugBank ID of Risotilide?	DB19904	[{"role": "user", "content": "Instructions: Identify the DrugBank accession ID for the named drug.\nQuestion: What is the DrugBank ID of Risotilide?"}, {"role": "assistant", "content": "DB19904"}]
natural_product_smiles	train	Instructions: Provide the canonical SMILES for the named natural product. Question: What is the SMILES of Oidiolactone K?	SMILES: C[C@@]12CC[C@@H](O)[C@]3(C)C(=O)O[C@H](C=C4C1=CC(=O)O[C@@H]4O)[C@H]23	[{"role": "user", "content": "Instructions: Provide the canonical SMILES for the named natural product.\nQuestion: What is the SMILES of Oidiolactone K?"}, {"role": "assistant", "content": "SMILES: C[C@@]12CC[C@@H](O)[C@]3(C)C(=O)O[C@H](C=C4C1=CC(=O)O[C@@H]4O)[C@H]23"}]
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is 1,1'-BIPHENYL-2-SULFINIC ACID known by?	1,1'-BIPHENYL-2-SULFINIC ACID	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is 1,1'-BIPHENYL-2-SULFINIC ACID known by?"}, {"role": "assistant", "content": "1,1'-BIPHENYL-2-SULFINIC ACID"}]
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is 2(S)-Amino-6-Boronohexanoic Acid known by?	2(S)-Amino-6-Boronohexanoic Acid	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is 2(S)-Amino-6-Boronohexanoic Acid known by?"}, {"role": "assistant", "content": "2(S)-Amino-6-Boronohexanoic Acid"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Selenium (75Se) norcholesterol?	63795-61-9	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Selenium (75Se) norcholesterol?"}, {"role": "assistant", "content": "63795-61-9"}]
drug_cas_lookup	train	Instructions: Provide the CAS Registry Number for the named drug. Question: What is the CAS number of Torbafylline?	105102-21-4	[{"role": "user", "content": "Instructions: Provide the CAS Registry Number for the named drug.\nQuestion: What is the CAS number of Torbafylline?"}, {"role": "assistant", "content": "105102-21-4"}]
drug_from_smiles	train	Instructions: Identify the drug whose structure is given. Question: Which approved or investigational drug has the SMILES below? SMILES: COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(OCCO)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1	hidrosmin	[{"role": "user", "content": "Instructions: Identify the drug whose structure is given.\nQuestion: Which approved or investigational drug has the SMILES below?\nSMILES: COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(OCCO)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1"}, {"role": "assist...
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 Acaciicolinol F?	Pseudolagarobasidium acaciicola	[{"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 Acaciicolinol F?"}, {"role": "assistant", "content":...
drug_synonyms	train	Instructions: List up to six known names or synonyms for the drug below. Question: What other names is (2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate known by?	(2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate	[{"role": "user", "content": "Instructions: List up to six known names or synonyms for the drug below.\nQuestion: What other names is (2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate known by?"}, {"role": "assistant", "content": "(2S)-2,3-bis{[(3...
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 Bacillopaline?	Paenibacillus mucilaginosus	[{"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 Bacillopaline?"}, {"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 Nodulapeptin 855a?	Nodularia spumigena	[{"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 Nodulapeptin 855a?"}, {"role": "assistant", "content...
activity_prediction	train	Instructions: Predict the antibacterial activity of the following compound. Context: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes. Question: What is the predicted MIC (log10 µg/mL) of this compound against Mycobacterium tuberculosis? Compound SMILES: CCCCCCCCCCCCCCCCCC...	2.00	[{"role": "user", "content": "Instructions: Predict the antibacterial activity of the following compound.\nContext: M. tuberculosis kills 1.5 million people per year. MDR and XDR strains require new drug classes.\nQuestion: What is the predicted MIC (log10 \u00b5g/mL) of this compound against Mycobacterium tuberculosis...