Autodock Docking Engine

AutoDock molecular docking skill for small molecule binding prediction and virtual screening

a5c-ai Updated 1.7k repo stars

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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)

a5c-ai/babysitter/tree/main/library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine commit 54087d3855

Frequently asked questions

npx skillmds@latest add a5c-ai/autodock-docking-engine