placer

What problem does it solve?

Denoises and rebuilds atomic coordinates in protein-ligand complexes to generate stochastic ensembles that reveal conformational heterogeneity and support refinement, scoring, and validation of binding poses.

Core Features & Use Cases

• High-resolution refinement: denoise ligand and proximal sidechains to improve pose realism in a bound pocket.
• Conformational sampling: produce 50-200 ensemble models to analyze pose variability.
• Validation workflow: assess design or binding site plausibility by reranking poses with per-model scores.
• Containerized execution: runs inside an Apptainer/Singularity SIF with bundled weights and scripts.

Quick Start

Start PLACER inside the provided container on a ligand-containing complex to generate an ensemble of refined poses.