Work

Webina: an open-source library and web app that runs AutoDock Vina entirely in the web browser

Year: 2020

Type: article

Abstract: 1 Abstract Molecular docking is a computational technique for predicting how a small molecule might bind a macromolecular target. Among docking programs, AutoDock Vina is particularly popular. Like many docking programs, Vina requires users to download/install an executable file and to run that file from a Unix- or DOS-like command-line interface. Choosing proper configuration parameters and analyzing Vina output is also sometimes challenging. These issues are particularly problematic for students and novice researchers. We have created Webina, a new version of Vina, to address these challenges. Webina is a JavaScript/WebAssembly library that runs AutoDock Vina entirely in a web browser. To use Webina, users need only visit a Webina-enabled webpage. The docking calculations take place on the user’s own computer rather than a remote server. To encourage use, we have incorporated the Webina library into our own Webina web app. The app includes a convenient interface so users can easily setup their docking runs and analyze the results. Webina will be a useful open-source tool for the research and educational communities. A working version of the app can be accessed free of charge from http://durrantlab.com/webina .

Source: Bioinformatics

DOI: 10.1093/bioinformatics/btaa579

Authors: Yuri Kochnev, Erich Hellemann, Kevin C Cassidy, Jacob D Durrant

Institution: University of Pittsburgh

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,989

Funders: University of Pittsburgh, National Institute of General Medical Sciences