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Molecules 2015, 20(10), 18732-18758; doi:10.3390/molecules201018732

Charting a Path to Success in Virtual Screening

Molecular Graphics Laboratory, Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA
Academic Editor: Rino Ragno
Received: 13 August 2015 / Revised: 7 October 2015 / Accepted: 12 October 2015 / Published: 15 October 2015
(This article belongs to the Special Issue Molecular Docking in Drug Design)
View Full-Text   |   Download PDF [7136 KB, uploaded 15 October 2015]   |  

Abstract

Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target. Despite great advances and successful applications in recent years, a number of issues remain unsolved. Most of the challenges and problems faced when running docking experiments are independent of the specific software used, and can be ascribed to either improper input preparation or to the simplified approaches applied to achieve high-throughput speed. Being aware of approximations and limitations of such methods is essential to prevent errors, deal with misleading results, and increase the success rate of virtual screening campaigns. In this review, best practices and most common issues of docking and virtual screening will be discussed, covering the journey from the design of the virtual experiment to the hit identification. View Full-Text
Keywords: docking; drug design; molecular modeling; virtual screening docking; drug design; molecular modeling; virtual screening
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Forli, S. Charting a Path to Success in Virtual Screening. Molecules 2015, 20, 18732-18758.

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