Virtual screening in structure-based drug discovery

TitleVirtual screening in structure-based drug discovery
Publication TypeJournal Article
Year of Publication2004
AuthorsBarril, X, Hubbard RE, Morley SD
JournalMini reviews in medicinal chemistry
Pagination779 - 791
Date Published2004/09//
KeywordsChemical; Models, Combinatorial Chemistry Techniques/methods; Computational Biology/methods; Databases, Factual; Drug Design; Models, Molecular; Structure-Activity Relationship
AbstractRecent advances in structure determination and computational methods have encouraged the development of structure-based virtual screening. Here we survey progress in the field and review the most recent methods, validation experiments and real applications, including an in-house example of hit identification for the oncology target Hsp90. These results provide a basis for discussing the current state of structure-based virtual screening and to outline the developments that are expected to have a major impact in the near future.