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

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.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/. webciteThe successful application of virtual screening in drug discovery means that medicinal chemists and pharmacologists are increasingly using this tool in drug discovery research [1]. Two general strategies are employed in virtual screening: (1) structure-based virtual screening (SBVS) methods for screening compound libraries where the three-dimensional (3D) structures of targets are available; and (2) ligand-based virtual screening (LBVS) methods for identifying potential hits in compound libraries, typically where 3D target structures are unknown [2]. SBVS is dependent on knowledge of the 3D structure of the target. The docking of a compound collection is tested with the target structure and a quantified interaction score is used to identify candidate lead compounds. Thus, SBVS is not dependent on the existence of known active compounds, which increases the prospects for identifying new active lead compounds [3]. Several docking programs have been developed for virtual screening since the initial development of UCSF Dock [4,5], such as AutoDock