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Found 19 Skills
Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.
Open-source cheminformatics and machine learning toolkit for drug discovery, molecular manipulation, and chemical property calculation. RDKit handles SMILES, molecular fingerprints, substructure searching, 3D conformer generation, pharmacophore modeling, and QSAR. Use when working with chemical structures, drug-like properties, molecular similarity, virtual screening, or computational chemistry workflows.
Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.
Research GPCR receptors, antibody structures, and protein interface analysis using GPCRdb, SAbDab, and PDBePISA. Retrieves receptor families, known ligands (agonists/antagonists/biased), mutations, crystal/cryo-EM structures, antibody CDR annotations, and protein-protein interface geometry. Use when asked about GPCR drug targets, receptor-ligand interactions, antibody structural data, or protein assembly interfaces.
Cheminformatics provides computational chemistry workflows using RDKit for molecular property prediction, virtual screening, ADMET analysis, molecular docking preparation, and chemical space exploration.
6 pharmaceutical research skills. Trigger: drug discovery, pharmacology, clinical trial design, regulatory filing. Design: end-to-end pipeline from target identification to clinical trials.
Build AI scientist systems using ToolUniverse Python SDK for scientific research. Use when users need to access 1000++ scientific tools through Python code, create scientific workflows, perform drug discovery, protein analysis, genomics analysis, literature research, or any computational biology task. Triggers include requests to use scientific tools programmatically, build research pipelines, analyze biological data, search literature, predict drug properties, or create AI-powered scientific workflows.