Article (Scientific journals)
Building a virtual ligand screening pipeline using free software: a survey
Glaab, Enrico
2015In Briefings in Bioinformatics, p. 1-15
Peer reviewed


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Keywords :
virtual screening; docking; protein–ligand binding; ADMETox; off-target effects; workflow management
Abstract :
[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.
Research center :
- Luxembourg Centre for Systems Biomedicine (LCSB): Bioinformatics Core (R. Schneider Group)
- Luxembourg Centre for Systems Biomedicine (LCSB): Biomedical Data Science (Glaab Group)
Disciplines :
Computer science
Author, co-author :
Glaab, Enrico  ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
External co-authors :
Language :
Title :
Building a virtual ligand screening pipeline using free software: a survey
Publication date :
20 June 2015
Journal title :
Briefings in Bioinformatics
Pages :
Peer reviewed :
Peer reviewed
FnR Project :
FNR5782168 - Exploring Parkinson'S Disease Inhibitor Efficacy On A Non-dopaminergic Target, 2013 (01/12/2013-31/05/2016) - Enrico Glaab
Name of the research project :
R-AGR-0461-1 > CORE 2013 C13/BM/5782168 ExPDIENT > 01/12/2013 - 31/05/2016 > GLAAB Enrico
Funders :
FNR - Fonds National de la Recherche [LU]
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