DRUGpy

DRUGpy automates identification and characterization of druggable hot spots in protein structures by assembling and scoring FTMap consensus sites to assess binding-site druggability.

Key Features:

• Automated assembly and scoring: Automatically compiles all combinations of FTMap consensus sites and scores them according to predefined criteria.
• Identification of druggable sites: Predicts pockets capable of binding drug-like molecules and classifies them as high-affinity (druggable) or low-affinity (borderline) sites.
• Characterization of protein conformational flexibility: Analyzes how conformational flexibility influences pocket druggability to inform inhibitor design.

Scientific Applications:

• Target druggability assessment: Enables early-stage evaluation and prioritization of protein targets based on predicted pocket druggability.
• Rational design of selective inhibitors: Provides pocket locations and affinity classifications to guide structure-based inhibitor design.
• Analysis of trypanothione reductases (TR): Applied to TR from trypanosomatids to identify a druggable pocket at the conserved dimer interface.

Methodology:

Integrates with FTMap to process consensus sites from protein structures, systematically assembles consensus site combinations, scores them based on predefined criteria, and characterizes their druggability potential.