InternScience/DrClaw - Page 5

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).

drugsda-esmfold

Use ESMFold model to predict 3D structure of the input protein sequence.

drugsda-file-transfer

Implement data transmission between the local computer and the MCP Server using Base64 encoding

drugsda-linker-sampling

Generate new molecules sampling from the input two warhead fragments.

drugsda-mol-properties

Calculate different types of molecular properties based on SMILES strings, covering basic physicochemical properties, hydrophobicity, hydrogen bonding capability, molecular complexity, topological structures, charge distribution, and custom complexity…

drugsda-mol-similarity

Compute the Tanimoto similarities between a target molecule and a list of candidate molecules using Morgan fingerprints.

drugsda-mol2mol-sampling

Generate new molecules sampling from the input molecule.

drugsda-p2rank

license: MIT license

drugsda-peptide-sampling

Generate new peptide molecules sampling from the input peptide sequence.

drugsda-prosst

Given a protein sequence and its structure, employ ProSST model to predict mutation effects and obtain the top-k mutated sequences.

drugsda-rgroup-sampling

Generate new molecules sampling from the input scaffold.

drugsda-target-retrieve

Search the protein information from the input gene name and downloads the optimal PDB or AlphaFold structures.

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…

epigenetics-drug

Epigenetics & Drug Response - Link epigenetics to drug response: gene regulation, variant effects, drug interactions, and expression. Use this skill for epigenetic pharmacology tasks involving get overlap region get vep hgvs get drug interactions by drug name…

fda-drug-risk-assessment

Assess drug risks and adverse effects using FDA drug database to retrieve safety information and risk profiles.

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…

gene-variant-drug-nexus

Gene-Variant-Drug Nexus - Connect gene variants to drugs: variant effect, gene-disease link, drug associations, and clinical evidence. Use this skill for translational genomics tasks involving get vep hgvs get associated targets by disease efoId get…

infectious-disease-analysis

Infectious Disease Analysis - Analyze infectious disease: virus data, taxonomy, antimicrobial drugs, and resistance literature. Use this skill for infectious disease tasks involving get virus dataset report get taxonomy get mechanism of action by drug name…

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…

molecular-docking-pipeline

Molecular Docking Pipeline - Complete docking workflow: retrieve protein structure, predict binding pockets, prepare receptor, and dock ligand. Use this skill for structural biology tasks involving retrieve protein data by pdbcode run fpocket convert pdb to…

one-health-analysis

One Health Pathogen Analysis - One Health analysis: pathogen genome, cross-species gene comparison, antimicrobial drugs, and environmental context. Use this skill for one health tasks involving get genome dataset report by taxon get homology symbol get…

opentargets-disease-target

Retrieve disease-associated targets from Open Targets using disease EFO IDs to identify therapeutic targets.

orphan-drug-analysis

Orphan Drug & Rare Disease Analysis - Analyze orphan drugs: Monarch disease phenotypes, OpenTargets targets, FDA drug data, and clinical studies. Use this skill for orphan drug development tasks involving get joint associated diseases by HPO ID list get…

pandemic-preparedness

Pandemic Preparedness Analysis - Pandemic analysis: virus genome, taxonomy, drug candidates, and literature intelligence. Use this skill for public health tasks involving get virus dataset report get virus by taxon genome get mechanism of action by drug name…

pediatric-drug-safety

Pediatric Drug Safety Review - Evaluate pediatric drug safety: pediatric use info, child safety, dosage forms, and overdosage info from FDA. Use this skill for pediatric pharmacology tasks involving get pediatric use info by drug name get child safety info by…

personalized-medicine

Personalized Medicine Report - Generate personalized medicine report: pharmacogenomics, variant effects, drug safety, and clinical pharmacology. Use this skill for precision medicine tasks involving get pharmacogenomics info by drug name get vep hgvs get…

pharmacogenomics-analysis

Pharmacogenomics Analysis - Pharmacogenomics analysis: FDA pharmacogenomics info, variant effects, ClinVar pathogenicity, and gene expression. Use this skill for pharmacogenomics tasks involving get pharmacogenomics info by drug name get vep hgvs clinvar…

pharmacokinetics-profile

Pharmacokinetics Profile Builder - Build a PK profile: FDA pharmacokinetics, clinical pharmacology, dosage info, and molecular properties. Use this skill for pharmacology tasks involving get pharmacokinetics by drug name get clinical pharmacology by drug name…

polypharmacology-analysis

Polypharmacology Analysis - Analyze a drug's multi-target pharmacology: get targets from ChEMBL, functional enrichment from STRING, and pathway links from KEGG. Use this skill for pharmacology tasks involving get target by name get functional enrichment kegg…

precision-oncology

Precision Oncology Workflow - Precision oncology: tumor expression profiling, variant analysis, targeted therapy lookup, and clinical trials. Use this skill for precision oncology tasks involving get gene expression across cancers get vep hgvs get associated…

protein-drug-interaction

Protein-Drug Interaction Profiling - Profile protein-drug interactions: protein properties, drug structure, binding affinity prediction, and interaction data. Use this skill for molecular pharmacology tasks involving calculate protein sequence properties…

smiles-comprehensive-analysis

SMILES Comprehensive Analysis - Comprehensive SMILES analysis: validate, convert name, compute all molecular descriptors, and predict ADMET. Use this skill for cheminformatics tasks involving is valid smiles ChemicalStructureAnalyzer calculate mol basic info…

structural-pharmacogenomics

Structural Pharmacogenomics - Link structure to pharmacogenomics: variant effect, protein structure change, drug binding, and clinical data. Use this skill for pharmacogenomics tasks involving get vep hgvs pred protein structure esmfold boltz binding affinity…

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…

systems-pharmacology

Systems Pharmacology Analysis - Systems pharmacology: drug targets, protein interactions, pathway enrichment, and gene expression. Use this skill for systems pharmacology tasks involving get target by name get string network interaction get functional…

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…

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…

buoyancy-acceleration-calculation

Calculate buoyancy forces and acceleration for fluid mechanics and hydrodynamics analysis.

capacitance-calculation

Calculate electrical capacitance from geometric parameters and dielectric properties for circuit design.

electrical-circuit-analysis

Electrical Circuit Analysis - Analyze electrical circuit: compute capacitance, convert resistance units, calculate total charge, and duty cycle. Use this skill for electrical engineering tasks involving convert resistance kOhm to Ohm calculate geometric term…