Work

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

Year: 2026

Type: article

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.

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.6c00569

Authors: Christian Fellinger, Marion Sappl, András Szabadi, Benjamin Merget, Klaus-Juergen Schleifer, Thierry Langer

Institutions: University of Vienna, BASF (Germany)

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Österreichische Nationalstiftung für Forschung, Technologie und Entwicklung, Christian Doppler Forschungsgesellschaft, Bundesministerium für Digitalisierung und Wirtschaftsstandort