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AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline
Christian Fellinger1,2,3, Marion Sappl4,5, András Szabadi4
1Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria.
None:
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.
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