DOVIS: an implementation for high-throughput virtual screening using AutoDock.
No Thumbnail Available
Date
2008-03-27
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Molecular docking based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated In addition to the selection of a sound docking strategy with appropriate scoring functions another technical challenge is to in silico screen millions of compounds in a reasonable time To meet this challenge it is necessary to use high performance computing HPC platforms and techniques However the development of an integrated HPC system that makes efficient use of its elements is not trivial