molclaw-prolif-docking

What problem does it solve?

Summarize and quantify protein–ligand interactions across large sets of docking poses to rapidly assess docking quality, identify frequent contact patterns, and guide hit selection without manual per-pose inspection.

Core Features & Use Cases

• Batch interaction fingerprints: Compute ProLIF-style interaction fingerprints for many docking poses and export consolidated CSVs for downstream analysis.
• Interaction counts and summaries: Optionally produce interaction count summaries and frequent-interaction reports to prioritize poses or ligands.
• Multi-format support: Accepts common docking pose formats (sdf, mol2, pdbqt) and supports template SMILES when necessary for pdbqt inputs.
• Practical safeguards: Includes residue-numbering guidance and mandates visualization downloads to avoid misinterpretation of predicted structures.
• Use Case: Screen docking outputs from a virtual screening run, generate interaction-frequency heatmaps, and export CSV summaries for ranking and human review.

Quick Start

Run the prolif_docking tool with a receptor PDB and a list of ligand pose files to generate a CSV of interaction fingerprints and a summary of frequent interactions.