computational-chemistry
129
molecular-similarity-search
Search for similar molecules using Tanimoto similarity with Morgan fingerprints to identify structurally related compounds.
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computational-chemistry
129
molecular-descriptors-calculation
Calculate advanced molecular descriptors including shape indices, connectivity indices, and structural features for QSAR and drug discovery.
InternScience
research
computational-chemistry
129
lead-compound-optimization
Lead Compound Optimization - Optimize a lead compound: validate SMILES, compute drug-likeness, predict ADMET properties, and check ChEMBL bioactivity. Use this skill for medicinal chemistry tasks involving is valid smiles calculate mol drug chemistry pred molecule admet search activity. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
chemical-safety-assessment
Chemical Safety Assessment - Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL. Use this skill for chemical safety tasks involving get general info by compound name get warnings and cautions by drug name pred molecule admet get compound structural alert. Combines 4 tools from 4 SCP server(s).
InternScience
research
computational-chemistry
129
chemical-property-profiling
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).
InternScience
research
computational-chemistry
129
chemical-patent-analysis
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).
InternScience
research
computational-chemistry
129
chemical-mass-percent-calculation
Calculate mass percentages and stoichiometric ratios for chemical reactions and compound compositions.
InternScience
research
computational-chemistry
129
cas-compound-lookup
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).
InternScience
research
computational-chemistry
129
boltz2-binding-affinity
Predict protein-ligand binding affinity using Boltz-2 model to assess molecular interactions and binding probability for drug discovery.
InternScience
research
computational-chemistry
129
atc-drug-classification
ATC Drug Classification Lookup - Look up drug in ATC classification: ChEMBL ATC class, FDA drug info, PubChem compound, and mechanism of action. Use this skill for pharmacology tasks involving get atc class by level5 get mechanism of action by drug name get compound by name get drug by name. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
antibody-drug-development
Antibody Drug Development - Develop antibody drug: target protein analysis, biotherapeutic lookup, protein properties, and interaction prediction. Use this skill for biologics tasks involving get uniprotkb entry by accession get biotherapeutic by name ComputeProtPara ComputeHydrophilicity. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
alanine-scanning-pipeline
Alanine Scanning Mutagenesis Pipeline - Alanine scanning: design scan, compute properties for each mutant, predict interactions, and compare. Use this skill for protein biochemistry tasks involving AlanineScanningDesigner ComputeProtPara PredictDrugTargetInteraction calculate protein sequence properties. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
affinity-maturation
Affinity Maturation Pipeline - Affinity maturation: compute binding affinity, predict mutations, compute hydrophilicity, and predict drug-target interaction. Use this skill for antibody engineering tasks involving ComputeAffinityCalculator zero shot sequence prediction ComputeHydrophilicity PredictDrugTargetInteraction. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
admet-druglikeness-report
ADMET & Drug-Likeness Report - Generate comprehensive ADMET and drug-likeness report: molecular properties, H-bond analysis, hydrophobicity, topology, and ADMET prediction. Use this skill for medicinal chemistry tasks involving calculate mol basic info calculate mol hbond calculate mol hydrophobicity calculate mol topology pred molecule admet. Combines 5 tools from 2 SCP server(s).
InternScience
research
computational-chemistry
129
enzyme-engineering
Enzyme Active Site Engineering - Engineer enzyme: identify active site residues, predict pocket, analyze binding site, and predict mutations. Use this skill for enzymology tasks involving predict functional residue run fpocket get binding site by id pred mutant sequence. Combines 4 tools from 3 SCP server(s).
InternScience
research
computational-chemistry
129
toxicity-assessment
Drug Toxicity Assessment - Comprehensive toxicity assessment: FDA adverse reactions, nonclinical toxicology, carcinogenicity data, and ADMET prediction. Use this skill for toxicology tasks involving get adverse reactions by drug name get nonclinical toxicology info by drug name get carcinogenic mutagenic fertility impairment info by drug name pred molecule admet. Combines 4 tools from 2 SCP server(s).
InternScience
research
computational-chemistry
129
variant-pharmacogenomics
Query PharmGKB (clinPGx) for pharmacogenomic clinical annotations — how a variant affects drug response, dosing, and adverse reactions.
InternScience
research
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
research
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
research
computational-chemistry
129
smiles-to-cas-conversion
Convert SMILES strings to CAS registry numbers using material informatics tools to identify chemical substances.
InternScience
research
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
research
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
research