Iran Virtual Screening (IranVScreen): An Integrated Virtual Screening Interface

Abstract

Background: Virtual screening (VS), as a computational technique, is being used widely in drug discovery research. One of the widely used VS methods is based on the docking of every ligand structure in a specific macromolecule. Multiple popular VS tools do not provide a graphic user interface (GUI). Objectives: In the present study, we have developed a VS software: IranVScreen, which is an easily operable tool for medicinal chemists and pharmacologists to carry out multiple practical virtual screening tasks. Materials and Methods: The software was developed using Microsoft’s Visual Studio 2012 in visual basic and C++. It integrates Open Babel and Autodock Vina platforms. The software includes an easy to use Persian localized GUI. IranVScreen is composed of three application layers: application layer, class interface layer and software entity layer. Application layer consists of three functional nodes. The software entity layer includes the external tools. Results: The GUI provides the required data to other modules and displays the results to the user. Conclusions: These results describe that IranVScreen provides a very intuitive all-in-one GUI to carry out multiple VS tasks in several mouse clicks with minimal requirement of skill. This software localized in Persian language surpasses the language barrier for novice users.