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Automated high-throughput screening using AutoDock VINA in a high-performance computing environment: implementation and case studies

Friday, November 08, 2013 — Poster Session IV

2:00 p.m. – 4:00 p.m.

FAES Academic Center (Upper-Level Terrace)

NIAID

STRUCTBIO-3

Authors

  • J. Dommer
  • P. Cruz
  • M. Dolan
  • A. Levitsky
  • M.N. Weber
  • D.E. Hurt
  • D. Sackett
  • P. Srinivasan
  • L. Miller
  • R. Fischer
  • T. Schwan
  • Y. Huyen

Abstract

We have developed a distributed implementation of AutoDock VINA in a point-and-click high-performance computing environment that allows novice users to screen millions of compounds for complementarity to biomolecular surfaces. Our system also allows for custom refinement of hits from the initial screening using flexible docking techniques. We present our system, methods, and results from case studies involving a leishmaniasis target, tubulin, and malarial targets apical membrane antigen 1 and hypoxanthine guanine xanthine phosphoribosyltransferase.‚Äč

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