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Found 4 Skills
Reasoning skill for structure-based drug design strategy. Use when the user asks to assess target druggability, choose a docking strategy, select a scoring function, define a binding site, interpret docking results, plan molecular dynamics or free energy perturbation (FEP), design a virtual screening cascade, or decide between fragment-based and HTS screening. Triggers include "drug design", "druggability", "docking strategy", "scoring function", "binding pocket", "molecular dynamics", "FEP", "SAR", "virtual screening", "induced fit", "allosteric site", "fragment-based drug discovery", "lead optimization", "MM-GBSA", "pharmacophore".
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
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.
Cheminformatics provides computational chemistry workflows using RDKit for molecular property prediction, virtual screening, ADMET analysis, molecular docking preparation, and chemical space exploration.