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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular
Antonio J Banegas-Luna1, José P Cerón-Carrasco1, Savíns Puertas-Martín2
1Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Engineering Department , Universidad Católica San Antonio de Murcia (UCAM) , Campus de los Jerónimos s/n , 30107 Murcia , Spain.
Abstract:
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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