Using parallelized incremental meta-docking can solve the conformational sampling issue when docking large ligands to proteins

Abstract Background Docking large ligands, and especially peptides, to protein receptors is still considered a challenge in computational structural biology. Besides the issue of accurately scoring the binding modes of a protein-ligand complex produced by a molecular docking tool, the conformational...

Полное описание

Библиографические подробности

Главные авторы:	Didier Devaurs, Dinler A Antunes, Sarah Hall-Swan, Nicole Mitchell, Mark Moll, Gregory Lizée, Lydia E Kavraki
Формат:	Artigo
Язык:	Inglês
Опубликовано:	BMC 2019-09-01
Серии:	BMC Molecular and Cell Biology
Предметы:	Molecular docking Protein-ligand docking Protein-peptide docking Conformational sampling Scoring Parallelism
Online-ссылка:	http://link.springer.com/article/10.1186/s12860-019-0218-z
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