MOLA – System for Virtual Screening using AutoDock4/Vina on Computer Clusters



MOLA  is an easy-to-use software for Virtual Screening (VS) in a non-dedicated computer cluster using AutoDock4/Vina. Several tasks needed for AutoDock4/Vina are automated with MOLA including: ligand preparation, AutoDock4/Vina jobs distribution, result analysis and ligand ranking. A Graphical User Interface (GUI) is used for easy selection of parameters and easy handling of input/output files generated in a VS project. MOLA is integrated in a Live-CD GNU/Linux Live Distribution designed to boot from the CD on any available computer without ever using the computer hard-disk drive. When a VS project is finished the computers can be restored to the original operating system by simply removing the CD and restarting.


Hugo Froufe and Rui Abreu








Rui MV Abreu, Hugo JC Froufe, Maria João RP Queiroz, and Isabel CFR Ferreira
MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters
J Cheminform. 2010; 2: 10.

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