Virtual screening in structure-based drug discovery.
Recent 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.
Barril
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Vernalis (R & D) Granta Park, Cambridge, UK. x.barril@vernalis.com
Hubbard
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Morley
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D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D019295:Computational Biology / Q000379:methods*; D016208:Databases, Factual; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D013329:Structure-Activity Relationship