Docking-based inverse virtual screening: methods, applications, and challenges

Xianjin Xu; Marshal Huang; Xiaoqin Zou

doi:10.1007/s41048-017-0045-8

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Xianjin Xu, Marshal Huang, Xiaoqin Zou. Docking-based inverse virtual screening: methods, applications, and challenges. Biophysics Reports, 2018, 4(1): 1-16. doi: 10.1007/s41048-017-0045-8

Citation:

Xianjin Xu, Marshal Huang, Xiaoqin Zou. Docking-based inverse virtual screening: methods, applications, and challenges. Biophysics Reports, 2018, 4(1): 1-16. doi: 10.1007/s41048-017-0045-8

Xianjin Xu, Marshal Huang, Xiaoqin Zou. Docking-based inverse virtual screening: methods, applications, and challenges. Biophysics Reports, 2018, 4(1): 1-16. doi: 10.1007/s41048-017-0045-8

Citation:

Xianjin Xu, Marshal Huang, Xiaoqin Zou. Docking-based inverse virtual screening: methods, applications, and challenges. Biophysics Reports, 2018, 4(1): 1-16. doi: 10.1007/s41048-017-0045-8

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Docking-based inverse virtual screening: methods, applications, and challenges

doi: 10.1007/s41048-017-0045-8

Xianjin Xu^1,2,3,4,
Marshal Huang^1,3,
Xiaoqin Zou^{1,2,3,4
,
,}

1 Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA
2 Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA
3 Informatics Institute, University of Missouri, Columbia, MO 65211, USA
4 Department of Biochemistry, University of Missouri, Columbia, MO 65211, USA

Funds: This work was supported by the NSF CAREER Award (DBI-0953839), NIH (R01GM109980), and American Heart Association (Midwest Affiliate) (13GRNT16990076) to XZ. MH is supported by NIH T32LM012410 (PI:Chi-Ren Shyu).

More Information

Corresponding author: Xiaoqin Zou,zoux@missouri.edu
Received Date: 27 July 2017
Rev Recd Date: 08 September 2017
Publish Date: 28 February 2018

Abstract

Abstract

Identifying potential protein targets for a small-compound ligand query is crucial to the process of drug development. However, there are tens of thousands of proteins in human alone, and it is almost impossible to scan all the existing proteins for a query ligand using current experimental methods. Recently, a computational technology called docking-based inverse virtual screening (IVS) has attracted much attention. In docking-based IVS, a panel of proteins is screened by a molecular docking program to identify potential targets for a query ligand. Ever since the first paper describing a docking-based IVS program was published about a decade ago, the approach has been gradually improved and utilized for a variety of purposes in the field of drug discovery. In this article, the methods employed in dockingbased IVS are reviewed in detail, including target databases, docking engines, and scoring function methodologies. Several web servers developed for non-expert users are also reviewed. Then, a number of applications are presented according to different research purposes, such as target identification, side effects/toxicity, drug repositioning, drug-target network development, and receptor design. The review concludes by discussing the challenges that docking-based IVS needs to overcome to become a robust tool for pharmaceutical engineering.
- Inverse virtual screening,
- Target fishing,
- Polypharmacology,
- Side effects,
- Drug repositioning,
- Molecular docking

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References(115)

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