DOVIS: A Tool for High-throughput Virtual Screening
ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND FORT DETRICK MD
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We developed a DOcking-based Virtual Screening DO DOVIS pipeline to predict how small molecules may interact with a given protein, so that we can rank a large database of molecules based on their predicted affinities to the protein. We used the program AutoDock as the docking engine and OpenBabel as the molecular data model. We designed and implemented a novel parallelization scheme using a file-based inter-process communication protocol to control parallel jobs. A Web- serverWeb-page architecture was developed based on the User Interface Toolkit UIT to manage DOVIS jobs on high performance computing HPC platforms and provide a Web-page-based graphical user interface GUl. The DOVIS pipeline is running on JvN at the Army Research Laboratory ARL Major Shared Resource Center MSRC. Scientists at several Department of Defense DoD labs are currently using the DOVIS pipeline in their research projects.
- Computer Programming and Software
- Atomic and Molecular Physics and Spectroscopy