drug-pocket-detection

Goal

Take a protein structure (experimental or predicted) and produce a ranked list of candidate ligandable pockets, each described by:

A unique pocket id and rank
A geometric center (x, y, z in Angstroms)
An estimated volume (A^3)
A druggability score (fpocket: logistic-regression model from Schmidtke & Barril 2010, layered on top of fpocket's own PLS-derived pocket score from Le Guilloux et al. 2009; P2Rank: a calibrated per-pocket ligandability probability)
The lining residues (chain, resnum, resname, one-letter)
Backend-specific raw metrics (hydrophobicity, polarity, alpha-sphere counts, etc.) preserved for provenance

This skill does not perform docking. Once you have selected a pocket, feed its center into drug-binding-site-definition to produce a docking box, then run drug-docking-vina.