autodock-docking-engine

# AutoDock Docking Engine Skill ## Purpose Provide AutoDock molecular docking for small molecule binding prediction and virtual screening. ## Capabilities - Receptor and ligand preparation - Grid generation and docking - Scoring function evaluation - Pose clustering and ranking - Batch virtual screening - Binding affinity prediction ## Usage Guidelines - Prepare receptor and ligand structures properly - Define appropriate grid box dimensions - Validate docking protocol with known binders - Cluster poses by binding mode - Screen compound libraries efficiently - Document docking parameters ## Dependencies - AutoDock Vina - GOLD - Glide - rDock ## Process Integration - Molecular Docking and Virtual Screening (molecular-docking) - Protein Structure Prediction (protein-structure-prediction)