Chemical Structure Comparison - Compare chemical structures: get SMILES, analyze structures, compute similarity, and check PubChem records. Use this skill for cheminformatics tasks involving NameToSMILES ChemicalStructureAnalyzer calculate smiles similarity get compound by name. Combines 4 tools from 4 SCP server(s).
Comparative Drug Analysis - Compare drugs: structure analysis, PubChem data, FDA safety, and ChEMBL bioactivity. Use this skill for comparative pharmacology tasks involving ChemicalStructureAnalyzer get compound by name get adverse reactions by drug name search activity. Combines 4 tools from 4 SCP server(s).
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).
Chemical Patent & Novelty Analysis - Analyze chemical novelty: PubChem substructure CAS search, ChEMBL similarity search, compound synonyms, and literature. Use this skill for patent chemistry tasks involving get substructure cas get similarity by smiles get compound synonyms by name search literature. Combines 4 tools from 3 SCP server(s).
Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format).
Clinical Pharmacology Report - Generate clinical pharmacology report: PK, PD, mechanism, drug interactions, and special populations. Use this skill for clinical pharmacology tasks involving get pharmacokinetics by drug name get pharmacodynamics by drug name get mechanism of action by drug name get drug interactions by drug name get geriatric use info by drug name. Combines 5 tools from 1 SCP server(s).
Retrieve SMILES strings from PubChem using compound names.
Retrieve SMILES strings from PubChem database using compound names to obtain molecular structures from common chemical names.
Cross-Database Compound Lookup - Cross-reference compound across databases: PubChem, ChEMBL, KEGG, and CAS number lookup. Use this skill for chemical information tasks involving get compound by name get molecule by name kegg find CASToPrice. Combines 4 tools from 4 SCP server(s).
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).
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).
Calculate disease reversal scores for the provided molecules relative to a specific disease.
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).
Chemical Property Profiling - Profile chemical properties: basic info, hydrophobicity, H-bonds, charges, and molecular complexity. Use this skill for physical chemistry tasks involving calculate mol basic info calculate mol hydrophobicity calculate mol hbond calculate mol charge calculate mol complexity. Combines 5 tools from 1 SCP server(s).
CAS Number Compound Lookup - Look up compounds by CAS: convert CAS to price/availability, get PubChem data, get ChEMBL info, and structure analysis. Use this skill for chemical information tasks involving CASToPrice get compound by name get molecule by name ChemicalStructureAnalyzer. Combines 4 tools from 4 SCP server(s).
Calculate mass percentages and stoichiometric ratios for chemical reactions and compound compositions.
Predict protein-ligand binding affinity using Boltz-2 model to assess molecular interactions and binding probability for drug discovery.
Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.
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).
Comprehensive drug screening pipeline from molecular filtering through QED/ADMET criteria to protein-ligand docking, identifying promising drug candidates.
Compute the Tanimoto similarities between a target molecule and a list of candidate molecules using Morgan fingerprints.
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).
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).
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).
