MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters — Rui M.V. Abreu (2009) | RDL Network
MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters
Article 2009 en
Authors
RA
Rui M.V. Abreu
HF
Hugo J.C. Froufe
MQ
Maria João R.P. Queiroz
Abstract
1 min read
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.
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