autodock-docking-engine

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$97 forever

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

General

What this skill does


# 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)

Files: 1

Size: 1.2 KB

Complexity: 9/100

Category: General

Source: https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine

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