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Cover Image, Volume 36, Issue 27
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24196
Subject(s) - virtual screening , computer science , protein–ligand docking , docking (animal) , cover (algebra) , drug discovery , computational biology , information retrieval , bioinformatics , biology , engineering , medicine , mechanical engineering , nursing
Ligand molecular docking is an essential component of virtual screening in computer‐aided drug discovery. On page 2013 (DOI: 10.1002/jcc.24031 ), Ding and colleagues describe GeauxDock, a new docking approach that builds upon the ideas of ligand homology modeling. GeauxDock effectively combines evolutionary information extracted from homologous ligand‐protein complexes with physics‐based energy terms in order to enhance the accuracy of molecular docking. This technique is capable of driving Monte Carlo simulations toward experimental binding poses even at the low levels of protein homology, where the increased contribution from physics‐based energy components compensates for weak evolutionary constraints.