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Search Drug Discovery , found 18 results

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AlphaFold Structure Access

alphafold-database

K-Dense-AI/claude-scientific-skills

Retrieve AlphaFold’s AI-predicted protein models via UniProt IDs, download CIF/PDB coordinates, inspect confidence metrics, and feed them into structural analysis or drug-discovery pipelines.

Datamol Cheminformatics Helper

K-Dense-AI/claude-scientific-skills

Datamol wraps RDKit with Pythonic APIs tailored for drug discovery, offering SMILES/SELFIES/InChI parsing, standardization, descriptor and fingerprint calculation, clustering, 3D conformer workflows, and parallel/cloud-aware batch I/O while returning native rdkit.Chem.Mol objects.

Molecular ML Toolkit

K-Dense-AI/claude-scientific-skills

DeepChem is a Python library for molecular machine learning, providing featurizers, dataset loaders, splitters, and models spanning traditional ML to GNNs for property prediction, drug discovery, and materials design.

Medchem Filtering Toolkit

K-Dense-AI/claude-scientific-skills

Medchem Filtering Toolkit is a Python library offering drug-likeness heuristics, structural alert and PAINS filters, group detection, catalogs, and complexity scoring to triage compound libraries and prioritize leads in drug discovery workflows.

PDB Structure Explorer

K-Dense-AI/claude-scientific-skills

Access RCSB PDB to search biomolecular structures via text, sequence, or geometry queries, download coordinate files in PDB/mmCIF/Binary formats, retrieve metadata, and batch-process entries for drug discovery, protein engineering, and structural biology pipelines.

Therapeutics Data Commons

K-Dense-AI/claude-scientific-skills

Provides AI-ready drug discovery datasets, splits, and benchmarks covering ADME, toxicity, DTI, DDI, and molecular generation so researchers can train, compare, and optimize therapeutic ML models with curated splits and oracles.

Advanced Molecular Control

K-Dense-AI/claude-scientific-skills

RDKit delivers a Python-based cheminformatics toolkit for parsing SMILES/SDF, computing descriptors, generating 2D/3D coordinates, fingerprinting, searching substructures, managing reactions, and visualizing molecules, ideal for drug discovery and computational chemistry workflows.

BindingDB Affinity Access

bindingdb-database

K-Dense-AI/claude-scientific-skills

Query BindingDB for measured drug-target affinities (Ki, Kd, IC50, EC50) via REST endpoints or downloaded TSVs to support target-centric drug discovery, SAR analysis, lead profiling, and benchmarking datasets.

DepMap Dependency Explorer

K-Dense-AI/claude-scientific-skills

Access DepMap data to fetch CRISPR Chronos dependency scores, drug sensitivity readouts, and gene effect profiles for cancer cell lines, supporting target validation, biomarker discovery, and synthetic-lethality research via API or downloads.

PrimeKG Precision Explorer

K-Dense-AI/claude-scientific-skills

Query the PrimeKG precision medicine knowledge graph to explore genes, drugs, diseases, phenotypes, and their relationships, supporting drug discovery, repurposing, and phenotype analysis through programmatic scripts.

Datamol Cheminformatics Helper

K-Dense-AI/scientific-agent-skills

Datamol wraps RDKit with Pythonic APIs tailored for drug discovery, offering SMILES/SELFIES/InChI parsing, standardization, descriptor and fingerprint calculation, clustering, 3D conformer workflows, and parallel/cloud-aware batch I/O while returning native rdkit.Chem.Mol objects.

Molecular ML Toolkit

K-Dense-AI/scientific-agent-skills

DeepChem is a Python library for molecular machine learning, providing featurizers, dataset loaders, splitters, and models spanning traditional ML to GNNs for property prediction, drug discovery, and materials design.

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