Reference : Building a virtual ligand screening pipeline using free software: a survey
Scientific journals : Article
Life sciences : Biotechnology
Engineering, computing & technology : Computer science
Building a virtual ligand screening pipeline using free software: a survey
Glaab, Enrico mailto [University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) > >]
Briefings in Bioinformatics
[en] virtual screening ; docking ; protein–ligand binding ; ADMETox ; off-target effects ; workflow management
[en] Virtual screening, the search for bioactive compounds via computational methods, provides a wide range of opportunities to speed up drug development and reduce the associated risks and costs. While virtual screening is already a standard practice in pharmaceutical companies, its applications in preclinical academic research still remain under-exploited, in spite of an increasing availability of dedicated free databases and software tools. In this survey, an overview of recent developments in this field is presented, focusing on free software and data repositories for screening as alternatives to their commercial counterparts, and outlining how available resources can be interlinked into a comprehensive virtual screening pipeline using typical academic computing facilities. Finally, to facilitate the set-up of corresponding pipelines, a downloadable software system is provided, using platform virtualization to integrate pre-installed screening tools and scripts for reproducible application across different operating systems.
Luxembourg Centre for Systems Biomedicine (LCSB): Bioinformatics Core (R. Schneider Group) ; Luxembourg Centre for Systems Biomedicine (LCSB): Biomedical Data Science (Glaab Group)
Fonds National de la Recherche - FnR
I1R-BIC-PFN-13EXPD > CORE 2013 C13/BM/5782168 ExPDIENT > 01/12/2013 - 31/05/2016 > GLAAB Enrico
Researchers ; Professionals ; Students
FnR ; FNR5782168 > Enrico Glaab > ExPDIENT > Exploring Parkinson’s Disease Inhibitor Efficacy on a Non-dopaminergic Target > 01/12/2013 > 31/05/2016 > 2013

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