drug-docking-analysis
Installation
SKILL.md
drug-docking-analysis
Goal
To analyze virtual screening docking results by computing score distributions, ligand efficiency metrics, and (when labeled actives/inactives are available) enrichment statistics. This skill sits between drug-docking-vina and downstream refinement stages, providing quantitative assessment of docking campaign quality.
Important: this skill does not assess pose quality. A compound can receive an excellent Vina score with a physically implausible pose (internal clashes, strained torsions, mis-assigned bond orders). Always pair this analysis with drug-pose-validation (PoseBusters) before acting on the top-ranked compounds.
Outputs:
- Score distribution KDE plot
- Score vs. molecular weight scatter (visualizes Vina's size/lipophilicity bias)
- Ligand efficiency (LE, BEI, SEI) distributions
- ROC curve with AUC (when labels available)
- Enrichment factor bar chart at 1%, 2%, 5%, 10%, 20% (when labels available)
- Enriched results CSV with per-compound efficiency metrics