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Babysitter autodock-docking-engine

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

install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine" ~/.claude/skills/a5c-ai-babysitter-autodock-docking-engine && rm -rf "$T"
manifest: library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine/SKILL.md
tags
#molecular-docking#drug-discovery#virtual-screening#structural-biology#binding-prediction
source content

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)