IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface.
BACKGROUND
The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed.


RESULTS
A free open-source platform, IVSPlat 1.0, was developed in this study for the management and automation of VS tasks. We integrated several VS-related programs into a molecular graphics system to provide a comprehensive platform for the solution of VS tasks based on molecular docking, pharmacophore detection, and a combination of both methods. This tool can be used to visualize intermediate and final results of the VS execution, while also providing a clustering tool for the analysis of VS results. A case study was conducted to demonstrate the applicability of this platform.


CONCLUSIONS
IVSPlat 1.0 provides a plug-in-based solution for the management, automation, and visualization of VS tasks. IVSPlat 1.0 is an open framework that allows the integration of extra software to extend its functionality and modified versions can be freely distributed. The open source code and documentation are available at http://kyc.nenu.edu.cn/IVSPlat/.
National Engineering Laboratory for Druggable Gene and Protein Screening, Northeast Normal University, Changchun 130024, P,R, China. huangyx356@nenu.edu.cn.
Yin Xue
YX
Sun
Yan Xin
YX
Huang
Feng Li
FL
Li
Hong Yan
HY
Wang
Cong
C
Fan
Yong Li
YL
Bao
Lu Guo
LG
Sun
Zhi Qiang
ZQ
Ma
Jun
J
Kong
Yu Xin
YX
Li