Virtual Screening in Structure-Based Drug Discovery

Title: Virtual Screening in Structure-Based Drug Discovery

Volume: 4 Issue: 7

Author(s): X. Barril, R. E. Hubbard and S. D. Morley

Affiliation:

Keywords: virtual screening, in-silico screening, docking, structure-based drug design, hsp90, binding mode, prediction, seeded libraries

Abstract: 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.

Cite this article as:

Barril X., Hubbard E. R. and Morley D. S., Virtual Screening in Structure-Based Drug Discovery, Mini-Reviews in Medicinal Chemistry 2004; 4 (7) . https://dx.doi.org/10.2174/1389557043403675