Accession Number : ADP023783


Title :   DOVIS: A Tool for High-throughput Virtual Screening


Descriptive Note : Conference paper


Corporate Author : ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND FORT DETRICK MD


Personal Author(s) : Jiang, Xiaohui ; Kumar, Kamal ; Wallqvist, Anders ; Reifman, Jaques


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/p023783.pdf


Report Date : Jun 2007


Pagination or Media Count : 4


Abstract : 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- server[Web-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.


Descriptors :   *INPUT OUTPUT PROCESSING , *GRAPHICAL USER INTERFACE , COMPUTATIONS , DATA MANAGEMENT , MODELS , INTERFACES , MOLECULES , PROTEINS , USER NEEDS , SUPERCOMPUTERS , PARALLEL ORIENTATION , CENTRAL PROCESSING UNITS , DOCKING , TOOL KITS , SYMPOSIA , DATA BASES , DEPARTMENT OF DEFENSE


Subject Categories : Computer Programming and Software
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE