InternScience/DrClaw - Page 8

chemical-structure-analysis

Analyze chemical structures from compound names to retrieve SMILES, molecular formulas, molecular weight, and LogP values.

chemical-structure-comparison

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…

compound-database-crossref

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…

compound-name-retrieval

Retrieve SMILES strings from PubChem database using compound names to obtain molecular structures from common chemical names.

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…

material-density-volume-calculation

Calculate material density and volume from mass and geometric dimensions for materials mechanics analysis.

molecular-fingerprint-analysis

Molecular Fingerprint Analysis - Fingerprint analysis: topology descriptors, structure complexity, similarity calculation, and AromaticityAnalysis. Use this skill for cheminformatics tasks involving calculate mol topology calculate mol structure complexity…

molecular-format-conversion

Convert between molecular formats including SMILES, InChI, InChIKey, and SELFIES for cheminformatics applications.

molecular-properties-calculation

Calculate basic molecular properties from SMILES including molecular weight, formula, atom counts, and exact mass.

molecular-property-profiling

Comprehensive molecular property analysis covering basic info, hydrophobicity, H-bonding, structural complexity, topology, drug-likeness, charge distribution, and complexity metrics.

molecular-similarity-search

Search for similar molecules using Tanimoto similarity with Morgan fingerprints to identify structurally related compounds.

natural-product-analysis

Natural Product Analysis - Analyze natural products: name to SMILES, PubChem lookup, structural analysis, and KEGG natural product search. Use this skill for natural products chemistry tasks involving NameToSMILES search pubchem by name…

polymer-property-analysis

Polymer & Material Property Analysis - Analyze polymer properties: composition, symmetry, density, and lattice parameters for material design. Use this skill for polymer science tasks involving MaterialCompositionAnalyzer CalculateSymmetry CalculateDensity…

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…

pubchem-smiles-search

Search PubChem database using SMILES strings to retrieve compound information and chemical properties.

smiles-to-cas-conversion

Convert SMILES strings to CAS registry numbers using material informatics tools to identify chemical substances.

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…

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…

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…

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…

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…

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…

boltz2-binding-affinity

Predict protein-ligand binding affinity using Boltz-2 model to assess molecular interactions and binding probability for drug discovery.

cancer-therapy-design

Cancer Therapy Design - Design cancer therapy: identify targets, find drugs, check safety, and analyze differential expression. Use this skill for oncology tasks involving get associated targets by disease efoId get associated drugs by target name get adverse…

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…

clinical-pharmacology-report

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…

clinical-trial-drug-profile

Clinical Trial Drug Profiling - Profile drug for clinical trials: FDA clinical studies, contraindications, pregnancy info, and geriatric use. Use this skill for clinical research tasks involving get clinical studies info by drug name get contraindications by…

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…

comparative-drug-analysis

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…

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…

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…

disease-drug-landscape

Disease-Drug Landscape Analysis - Map the drug landscape for a disease: OpenTargets disease drugs, FDA indications, and clinical studies. Use this skill for drug discovery tasks involving get associated drugs by target name get drug names by indication get…

disease-knowledge-graph

Disease Knowledge Graph - Build disease knowledge graph: OpenTargets targets, drugs, publications, and phenotypes. Use this skill for disease informatics tasks involving get associated targets by disease efoId get associated drugs by target name get…

disease-reversal-prediction

Predict a molecule's ability to reverse disease states using DLEPS (Disease-Ligand Embedding Projection Score) for drug repositioning and discovery.

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…

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…

drug-metabolism-study

Drug Metabolism Study - Study drug metabolism: FDA metabolism data, ChEMBL metabolism records, PubChem compound data, and clinical pharmacology. Use this skill for drug metabolism tasks involving get metabolism by id get pharmacokinetics by drug name get…

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…

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…

drug-screening-docking

Comprehensive drug screening pipeline from molecular filtering through QED/ADMET criteria to protein-ligand docking, identifying promising drug candidates.