Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 59, Issue 6, Pages 2805-2817Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.9b00279
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Funding
- Spanish Ministry of Economy and Competitiveness [CTQ2017-87974-R, RTI2018-095993-B-100]
- Fundacion Seneca del Centro de Coordinacion de la Investigacion de la Region de Murcia [20988/PI/18, 20524/PDC/18]
- Research Council of Norway
- Arctic University of Norway - European Regional Development Fund (ERDF)
- Government of Spain
- Plataforma Andaluza de Bioinformatica of the University of Malaga
- supercomputing infrastructure of the NLHPC [ECM-02]
- Spanish Ministry of Education, Culture and Sport
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BRUSELAS (balanced rapid and unrestricted server for extensive ligand-aimed screening) is a novel, highly efficient web software architecture for 3D shape and pharmacophore searches in off the cuff libraries. A wide panel of shape and pharmacophore similarity algorithms are combined to avoid unbiased results while yielding consensus scoring functions. To evaluate its reliability, BRUSELAS was tested against other similar servers (e.g., USR-VS, SwissSimilarity, ChemMapper) to search for potential antidiabetic drugs. A web tool is developed for users to customize their tasks and is accessible free of any charge or login at http://bio-hpc.eu/software/Bruselas. Source code is available on request.
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