Charting a Path to Success in Virtual Screening

Molecules

Stefano Forli¹ 

[1] Molecular Graphics Laboratory, Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA; E-Mail

关键词: docking;    drug design;    molecular modeling;    virtual screening;   

DOI  :  10.3390/molecules201018732

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.