Molecular Docking — Pipeline Skill (Thin Scaffold)

Overview

Adds decision logic for receptor/ligand preparation tool selection, grid box sizing, exhaustiveness tuning, and validation protocol. Focuses on gotchas that produce silently wrong poses.

Usage

• Activate when choosing preparation tools (obabel vs ADFR/meeko) for a docking campaign
• Activate when defining grid box dimensions or placement
• Activate when validating docking setup via redocking

Core Concepts

Decision Logic