AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline

AutoPocket2CREST is an automated workflow for preparing protein-ligand binding pockets for CREST conformational sampling. Starting from protein and ligand structures, the method identifies the ligand, constructs a chemically consistent pocket around it, applies optional backbone constraints, and postprocesses CREST conformers to restore structural annotations. AutoPocket2CREST integrates common open-source tools and enables reproducible semiempirical conformational sampling of protein-bound ligands.