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Outstanding challenges in protein–ligand docking and structure‐based virtual screening
Author(s) -
Waszkowycz Bohdan,
Clark David E.,
Gancia Emanuela
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.18
Subject(s) - virtual screening , docking (animal) , protein–ligand docking , drug discovery , computer science , computational biology , data science , chemistry , biology , biochemistry , medicine , nursing
With an ever‐increasing number of protein structures being solved by X‐ray crystallography, the use of protein–ligand docking algorithms to assess candidate ligands for a binding site has become commonplace. In particular, over the last decade, high‐throughput docking has been widely applied to the virtual screening of large chemical databases for supporting hit‐finding programs in drug discovery. However, the techniques and practice of protein–ligand docking in general, and of structure‐based virtual screening in particular, are still evolving and significant limitations remain to be addressed. In this review, we seek to highlight some of the active areas of research and debate in this promising, but challenging, field. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 229–259 DOI: 10.1002/wcms.18 This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics