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
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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.