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

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...

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Bibliographic Details
Main Authors: Didier Devaurs, Dinler A Antunes, Sarah Hall-Swan, Nicole Mitchell, Mark Moll, Gregory Lizée, Lydia E Kavraki
Format: Article
Language:English
Published: BMC 2019-09-01
Series:BMC Molecular and Cell Biology
Subjects:
Molecular docking
Protein-ligand docking
Protein-peptide docking
Conformational sampling
Scoring
Parallelism
Online Access:http://link.springer.com/article/10.1186/s12860-019-0218-z

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http://link.springer.com/article/10.1186/s12860-019-0218-z

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