Docking: successes and challenges
Mohan, V.; Gibbs, A.C.; Cummings, M.D.; Jaeger, E.P.; DesJarlais, R.L.
Current Pharmaceutical Design 11(3): 323-333
2005
ISSN/ISBN: 1381-6128 PMID: 15723628 Document Number: 587810
The state of the art of various computational aspects of docking-based virtual screening of database of small molecules is presented. The review encompasses the different search algorithms and the scoring functions used in docking methods and their applications to protein and nucleic acid drug targets. Recent progress made in the development and application of methods to include target flexibility are summarized. The fundamental issues and challenges involved in comparing various docking methods are discussed. Limitations of current technologies as well as future prospects are presented.