DOVIS: A Tool for High-throughput Virtual Screening

Abstract

Molecular docking is a computational technique to predict how a small molecule may interact with a protein. Docking-based virtual high-throughput screening is an in silico approach that uses molecular docking to rank a large database of molecules against a given protein target. This approach has been successfully used in drug discovery programs in the pharmaceutical industry. Typically, docking a molecule may take 1 to 5 minutes. With the explosive growth of known molecular structures, High Performance Computing (HPC) is necessary to screen millions of molecules of potential interest. The objective of the current project is to develop a DOcking-based VIrtual Screening (DOVIS) pipeline based on AutoDock, a molecular docking program developed at the Scripps Research Institute. The DOVIS pipeline has a graphic user interface (GUI) for end users to specify input parameters, submit jobs and visualize results. The pipeline automates docking tasks with AutoDock and is integrated with queuing systems to run parallel jobs. Access to HPC resources to run DOVIS are made available from a local Web-browser running on the user's desktop.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2007
Accession Number
ADA480743

Entities

People

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

Organizations

  • United States Army Medical Research and Development Command

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Application Software
  • Biomedical Research
  • Biotechnology
  • Computer Programming
  • Computer Programs
  • Computers
  • Databases
  • Department Of Defense
  • Force Protection
  • Graphical User Interface
  • High Performance Computing
  • Molecules
  • Small Molecules
  • Throughput
  • User Interface
  • Web Browsers
  • Web Service

Readers

  • Database Systems and Applications
  • Molecular Genetics
  • Organic Chemistry