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Advisor(s)
Abstract(s)
The use of molecular docking lo search large databases of compounds
for possible ligands of a protein receptor is usually termed
virtual screening and has been successfully applied in several
therapeutic programs at the lead discovery stage. However, large
scale virtual screening is lime demanding and usually requires
dedicated High Performance Computing (H PC) systems.
Description
Keywords
Citation
Abreu, Rui M.V.; Froufe, Hugo; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R. (2009). MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters. In eCheminfo InterAction Meeting- Latest Advances in Drug Discovery Informatics. Philadelphia