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Found 26 Skills
End-to-end drug discovery platform combining ChEMBL compounds, DrugBank, targets, and FDA labels. Natural language powered by Valyu.
Transform GWAS signals into actionable drug targets and repurposing opportunities. Performs locus-to-gene mapping, target druggability assessment, existing drug identification, safety profile evaluation, and clinical trial matching. Use when discovering drug targets from GWAS data, finding drug repurposing opportunities from genetic associations, or translating GWAS findings into therapeutic leads.
Set up your bio-research environment and explore available tools. Use when first getting oriented with the plugin, checking which literature, drug-discovery, or visualization MCP servers are connected, or surveying available analysis skills before starting a new project.
Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.
PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
Search ChEMBL bioactive molecules database with natural language queries. Find compounds and assay data with Valyu semantic search.
Access AlphaFold's 200M+ AI-predicted protein structures. Retrieve structures by UniProt ID, download PDB/mmCIF files, analyze confidence metrics (pLDDT, PAE), for drug discovery and structural biology.
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.
Prioritize drug targets from a ranked gene list (e.g., scRNA-seq DE output) by orchestrating parallel API queries against UniProt, OpenTargets (with integrated DepMap CRISPR essentiality + gnomAD constraint), PubMed, the Human Protein Atlas (HPA), and ChEMBL tool compounds, then re-ranking by a composite score combining protein localization, druggability, disease genetics, tissue specificity (safety), focus-cell-type expression, CRISPR essentiality, LoF safety constraint, and research maturity. Use whenever the user wants to filter, triage, prioritize, or "do due diligence" on a list of candidate genes for drug discovery, especially after a DE / DEG analysis when they say things like "which of these should I follow up on", "filter for druggable targets", "make a target dossier", "rank these for tractability", "annotate these genes for druggability", or "build a target report". Trigger even when the user says just "filter these candidate genes" or hands over a CSV from a DE pipeline.
Access ZINC (230M+ purchasable compounds). Search by ZINC ID/SMILES, similarity searches, 3D-ready structures for docking, analog discovery, for virtual screening and drug discovery.