IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

被引:1
作者
Sun, Yin Xue [1 ,2 ]
Huang, Yan Xin [1 ]
Li, Feng Li [1 ,2 ]
Wang, Hong Yan [1 ]
Fan, Cong [1 ]
Bao, Yong Li [1 ]
Sun, Lu Guo [1 ]
Ma, Zhi Qiang [2 ]
Kong, Jun [2 ]
Li, Yu Xin [1 ]
机构
[1] NE Normal Univ, Natl Engn Lab Druggable Gene & Prot Screening, Changchun 130024, Peoples R China
[2] NE Normal Univ, Sch Comp Sci & Informat Technol, Changchun 130117, Peoples R China
来源
CHEMISTRY CENTRAL JOURNAL | 2012年 / 6卷
基金
中国国家自然科学基金;
关键词
COMMON PHARMACOPHORE IDENTIFICATION; GENETIC ALGORITHM; ACCURATE DOCKING; DRUG DISCOVERY; LIGAND; INHIBITORS; LIBRARIES; ALIGNMENT; DATABASE; GLIDE;
D O I
10.1186/1752-153X-6-2
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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/.
引用
收藏
页数:10
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