Journal of cheminformatics
Analysis of cyclohexane, cyclopentane, and benzene conformations in ligands for PDB X-ray structures using the Hill-Reilly approach.
Gabriela Bučeková, Viktoriia Doshchenko, Tomáš Svoboda, Jana Porubská, Aliaksei Chareshneu, Tomáš Raček, Vladimír Horský, Radka Svobodová, Ondřej Schindler
Published: 202610.1186/s13321-026-01154-0
Abstract
Protein structural data are highly valuable for research, and many significant results have been published on their basis. An important part of protein structures is their ligands. The conformation of rings in ligands is crucial for the ligands' scaf…
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