ArticleJournal of chemical information and modeling2026
AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
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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