computational-chemistry
129
variant-pharmacogenomics
Query PharmGKB (clinPGx) for pharmacogenomic clinical annotations — how a variant affects drug response, dosing, and adverse reactions.
InternScience
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computational-chemistry
129
virtual-screening
Virtual Screening Pipeline - Virtual screening: search PubChem by substructure, compute similarity, filter by drug-likeness, and predict binding affinity. Use this skill for drug discovery tasks involving search pubchem by smiles calculate smiles similarity calculate mol drug chemistry boltz binding affinity. Combines 4 tools from 3 SCP server(s).
InternScience
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computational-chemistry
129
substructure-activity-search
Substructure-Activity Relationship - Analyze substructure-activity: ChEMBL substructure search, activity data, PubChem compounds, and similarity. Use this skill for medicinal chemistry tasks involving get substructure by smiles search activity search pubchem by smiles calculate smiles similarity. Combines 4 tools from 3 SCP server(s).
InternScience
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computational-chemistry
129
smiles-to-cas-conversion
Convert SMILES strings to CAS registry numbers using material informatics tools to identify chemical substances.
InternScience
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computational-chemistry
129
pubchem-deep-dive
PubChem Deep Dive Analysis - Deep dive into PubChem: compound info, bioassay summary, 3D conformers, synonyms, and general description. Use this skill for chemical databases tasks involving get pubchem compound by cid get assay summary by cid get conformers by cid get compound synonyms by name get general info by compound name. Combines 5 tools from 1 SCP server(s).
InternScience
research
computational-chemistry
129
pubchem-smiles-search
Search PubChem database using SMILES strings to retrieve compound information and chemical properties.
InternScience
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computational-chemistry
129
substance-toxicology
Substance Toxicology Report - Toxicology report: PubChem substance data, FDA toxicology, carcinogenicity data, and environmental warnings. Use this skill for toxicology tasks involving get substance by name get nonclinical toxicology info by drug name get carcinogenic mutagenic fertility impairment info by drug name get environmental warning by drug name. Combines 4 tools from 2 SCP server(s).
InternScience
research
computational-chemistry
129
drugsda-mol-similarity
Compute the Tanimoto similarities between a target molecule and a list of candidate molecules using Morgan fingerprints.
InternScience
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computational-chemistry
129
enzyme-inhibitor-design
Enzyme Inhibitor Design - Design enzyme inhibitor: target structure, pocket prediction, compound screening, and ADMET assessment. Use this skill for enzyme pharmacology tasks involving retrieve protein data by pdbcode pred pocket prank quick molecule docking pred molecule admet calculate mol drug chemistry. Combines 5 tools from 2 SCP server(s).
InternScience
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computational-chemistry
129
drugsda-drug-likeness
Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format).
InternScience
research
computational-chemistry
129
drugsda-dleps
Calculate disease reversal scores for the provided molecules relative to a specific disease.
InternScience
research
computational-chemistry
129
functional-group-profiling
Functional Group Profiling - Profile functional groups: radical assignment, H-bond analysis, aromaticity, and abbreviation condensation. Use this skill for organic chemistry tasks involving AssignRadicals GetHBANum AromaticityAnalyzer CondenseAbbreviationSubstanceGroups. Combines 4 tools from 2 SCP server(s).
InternScience
research
computational-chemistry
129
drug-target-structure
Drug-Target Structural Biology - Integrate drug and target structure: get drug from ChEMBL, target structure from PDB, dock them, and predict ADMET. Use this skill for structural pharmacology tasks involving get drug by name retrieve protein data by pdbcode quick molecule docking pred molecule admet. Combines 4 tools from 3 SCP server(s).
InternScience
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computational-chemistry
129
drug-warning-report
Drug Warning Intelligence Report - Generate drug warning report: ChEMBL drug warnings, FDA boxed warnings, adverse reactions, and environmental warnings. Use this skill for pharmacovigilance tasks involving get drug warning by id get boxed warning info by drug name get adverse reactions by drug name get environmental warning by drug name. Combines 4 tools from 2 SCP server(s).
InternScience
research
computational-chemistry
129
gene-to-drug-pipeline
Gene-to-Drug Discovery Pipeline - Full gene-to-drug pipeline: gene lookup, protein structure, binding pocket, virtual screening, and drug-likeness. Use this skill for translational medicine tasks involving get gene metadata by gene name pred protein structure esmfold run fpocket boltz binding affinity calculate mol drug chemistry. Combines 5 tools from 3 SCP server(s).
InternScience
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computational-chemistry
129
drugsda-admet
Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.
InternScience
research
computational-chemistry
129
disease-reversal-prediction
Predict a molecule's ability to reverse disease states using DLEPS (Disease-Ligand Embedding Projection Score) for drug repositioning and discovery.
InternScience
research
computational-chemistry
129
drug-indication-mapping
Drug-Indication Mapping - Map drug indications: ChEMBL drug indications, FDA indications, OpenTargets drug associations, and literature. Use this skill for clinical informatics tasks involving get drug indication by id get indications by drug name get associated drugs by target name pubmed search. Combines 4 tools from 4 SCP server(s).
InternScience
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computational-chemistry
129
drug-interaction-checker
Drug-Drug Interaction Checker - Check interactions between multiple drugs using FDA interaction data, PubChem compound info, and ChEMBL target overlap analysis. Use this skill for clinical pharmacology tasks involving get drug interactions by drug name get compound by name get target by name. Combines 3 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
disease-compound-pipeline
Disease-Specific Compound Screening - Screen compounds for disease: get DLEPS score for disease relevance, predict ADMET, and check drug-likeness. Use this skill for drug discovery tasks involving calculate dleps score pred molecule admet calculate mol drug chemistry get compound by name. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
drug-repurposing-screen
Drug Repurposing Screening - Screen existing drugs for new indications by querying FDA indications, ChEMBL mechanisms, and OpenTargets drug-disease associations. Use this skill for drug discovery tasks involving get indications by drug name get mechanism of action by drug name get drug by name get associated drugs by target name. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
compound-to-drug-pipeline
Compound-to-Drug Analysis Pipeline - Full compound-to-drug pipeline: name-to-SMILES conversion, structure analysis, drug-likeness, and FDA drug lookup. Use this skill for drug development tasks involving NameToSMILES ChemicalStructureAnalyzer calculate mol drug chemistry get drug by name. Combines 4 tools from 4 SCP server(s).
InternScience
research
computational-chemistry
129
drug-safety-profile
Comprehensive Drug Safety Profile - Build a complete drug safety profile by combining FDA adverse reactions, boxed warnings, drug interactions, and contraindications. Use this skill for pharmacology tasks involving get adverse reactions by drug name get boxed warning info by drug name get drug interactions by drug name get contraindications by drug name. Combines 4 tools from 1 SCP server(s).
InternScience
research
computational-chemistry
129
combinatorial-chemistry
Combinatorial Chemistry Library Design - Design combinatorial library: validate core SMILES, generate variants, compute properties, and predict ADMET for library. Use this skill for combinatorial chemistry tasks involving is valid smiles calculate mol basic info calculate mol drug chemistry pred molecule admet. Combines 4 tools from 2 SCP server(s).
InternScience
research