DOVIS 2.0: An Efficient and Easy to Use Parallel Virtual Screening Tool Based on AutoDock 4.0

Abstract

Small-molecule docking is an important tool in studying receptor-ligand interactions and in identifying potential drug candidates. Previously, we developed a software tool (DOVIS) to perform large-scale virtual screening of small molecules in parallel on Linux clusters, using AutoDock 3.05 as the docking engine. DOVIS enables the seamless screening of millions of compounds on high-performance computing platforms. In this paper, we report significant advances in the software implementation of DOVIS 2.0, including enhanced screening capability, improved file system efficiency, and extended usability.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Sep 08, 2008
Accession Number
ADA501379

Entities

People

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

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Application Software
  • Biomedical Research
  • Carrier Proteins
  • Central Processing Units
  • Chemical Synthesis
  • Chemistry
  • Computational Science
  • Computer Programming
  • Computer Programs
  • Computers
  • Department Of Defense
  • Directories
  • Dynamic Loads
  • Operating Systems
  • Proteins
  • X Rays

Fields of Study

  • Computer science

Readers

  • Molecular Genetics
  • Parallel and Distributed Computing.
  • Software Engineering.