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Orientador(es)
Resumo(s)
Virtual screening (VS) of large compound databases using
docking tools present several challenges forthe average user
and currently the use of High Processing Computer (HPC)
clusters is mandatory. The availability ofsoftware tools with
the abilityto perform ali the necessary VS tasks, ranging from
compound and protein structure preparation, cluster job
submitting to results management and analysis is a requisite
for successful VS projects. We have developed VScore (Virtual
Screening core), a ready-to-use automated software tool with
a graphical user interface that can manage large scale VS
projects, using AutoDock^and/orAutoDockVina as docking
toais. VScore handles information in a dedicated database,
implemented in MySQL making data management of large
libraries of chemical compounds easier. This database
structure makes possible several advanced features that set
VScore apart including: one time protein/ligand preparation
step, comparative docking using multipie structures from the
same protein targets or even structures of different protein.
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Contexto Educativo
Citação
Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Sousa, J.N.; Amaro, J.C.R.; Queiroz, Maria João R.P. (2015). VScore: a software for management of large scale virtual screening projects in computer clusters. In Bioinformatics Open Days 2015. Braga