Please use this identifier to cite or link to this item: http://hdl.handle.net/10198/3698
Title: MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters
Authors: Abreu, Rui M.V.
Froufe, Hugo J.C.
Queiroz, Maria João R.P.
Ferreira, Isabel C.F.R.
Issue Date: 2009
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
Abstract: 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.
Peer review: yes
URI: http://hdl.handle.net/10198/3698
Appears in Collections:BB - Resumos em Proceedings Não Indexados ao ISI/Scopus

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