ReddRadar
Agent skill
autodock-docking-engine
AutoDock molecular docking skill for small molecule binding prediction and virtual screening
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine
Metadata
Additional technical details for this skill
- tags
-
structural-biology docking virtual-screening drug-discovery
- version
- 1.0
- category
- bioinformatics
SKILL.md
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)
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