Webina: An Open-Source Library and Web App that Runs AutoDock Vina Entirely in the Web Browser
| Autor: | Jacob D. Durrant, Yuri Kochnev, Erich Hellemann, Kevin C. Cassidy |
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| Rok vydání: | 2019 |
| Předmět: |
Statistics and Probability
AcademicSubjects/SCI01060 Computer science Download Web Browser Ligands JavaScript 01 natural sciences Biochemistry Molecular Docking Simulation Autodock vina World Wide Web 03 medical and health sciences Software Web page Humans Web application Molecular Biology 030304 developmental biology computer.programming_language Unix 0303 health sciences Computers business.industry computer.file_format Applications Notes Structural Bioinformatics Small molecule 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry Computational Mathematics Open source Computational Theory and Mathematics Docking (molecular) Executable business computer |
| Zdroj: | Bioinformatics |
| DOI: | 10.1101/2019.12.18.881789 |
| Popis: | Motivation 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 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. Results We created Webina, a new version of Vina, to address these challenges. Webina runs Vina entirely in a web browser, so users need only visit a Webina-enabled webpage. The docking calculations take place on the user’s own computer rather than a remote server. Availability and implementation A working version of the open-source Webina app can be accessed free of charge from http://durrantlab.com/webina. Supplementary information Supplementary data are available at Bioinformatics online. |
| Databáze: | OpenAIRE |
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