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.
Keywords: virtual screening, in-silico screening, docking, structure-based drug design, hsp90, binding mode, prediction, seeded libraries
Mini-Reviews in Medicinal Chemistry
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.
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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
DOI https://dx.doi.org/10.2174/1389557043403675 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
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