DOVIS: A Tool for High-throughput Virtual Screening

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2007
Accession Number
ADP023783

Entities

People

  • Anders Wallqvist
  • Jaques Reifman
  • Kamal Kumar
  • Xiaohui Jiang

Tags

Communities of Interest

  • Biomedical
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Application Programming Interface
  • Application Software
  • Biomedical Research
  • Computer Programming
  • Computer Programs
  • Databases
  • Graphical User Interface
  • High Performance Computing
  • Molecules
  • Pipelines
  • Scientific Research
  • Small Molecules
  • Technical Information Centers
  • Technology Transfer
  • User Interface
  • Web Browsers
  • Web Service

Fields of Study

  • Computer science

Readers

  • Database Systems and Applications
  • Organic Chemistry
  • Parallel and Distributed Computing.