October 9 - 12, 2012
Building 10 & Natcher Conference Center
- General Schedule of Events
- Opening Plenary Session
- Concurrent Symposia Sessions
- Poster Sessions
- National Graduate Student Research Conference
- FARE Award Ceremony
- Special Exhibits on Resources for Intramural Research
- TSA Research Festival Exhibit Show
- Clinical Center Tours
- Research Festival Committees
- Past Research Festivals
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.
