drug-pose-validation

PoseBusters validates docked ligand poses for steric clashes and invalid stereochemistry by checking bond lengths, planarity, and internal clashes. It outputs a JSON report and an SDF file containing only the physically plausible poses passing these configured tests.

Physical plausibility validation in drug discovery prevents wasted compute on chemically invalid docked ligand poses. It checks generated docking geometries for internal clashes and invalid stereochemistry before passing them to expensive molecular simulation or refinement stages.

You do not need a receptor PDB to run pose validation, as SDF inputs can be screened for ligand-only plausibility. Providing a receptor PDB optionally enables receptor-aware protein-ligand steric clash filtering using PoseBusters in dock mode.

To use PoseBusters to triage ligand poses before molecular simulation, execute the validation script with your poses SDF and optional receptor PDB. This generates a per-pose JSON validation report and an SDF filtered to only valid poses for downstream analysis.

Yes, you can validate generated ligand poses without receptor context by applying ligand-only pose screening. This mode checks internal ligand clashes, bond lengths, angles, and stereochemistry using PoseBusters to ensure physical plausibility before any refinement steps.