by-epitope-analysis

What problem does it solve?

An automated workflow to identify and score epitope interface residues, generating hotspot lists and downstream-ready design inputs for PXDesign or BoltzGen from co-crystal structures.

Core Features & Use Cases

• Detect interface residues across target and binder chains using dual distance cutoffs (4.0 A and 5.0 A) for robust hotspot identification.
• Classify interface topology (pocket, groove, flat, linear) to guide appropriate design engines.
• Compute and report druggability-inspired metrics and produce outputs like range_notation, boltzgen_binding, and pxdesign_hotspots for downstream tooling.
• Use Case: Convert a co-crystal structure into a curated hotspot set to drive de novo binder design or antibody optimization.

Quick Start

Run the hotspot selection script on a downloaded co-crystal structure to generate hotspots.