agentsclimarketplace
Sign in

Autodock docking engine

Skill a5c-ai/babysitter/library/specializations/domains/science/bioinformatics/skills/autodock-docking-engine

AutoDock molecular docking skill for small molecule binding prediction and virtual screeningFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill autodock-docking-engine

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.5 KB, 161 tokens by cl100k_base, as published. Nobody here has run it

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)

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

Keep looking

Skills are one crate of 326,059. Ordering is by how many stacks a row turns up in, so the top of any crate is what has actually been picked rather than what has the most stars.