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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

dc.contributor.authorBanegas Luna, Antonio Jesús
dc.contributor.authorCerón Carrasco, José Pedro
dc.contributor.authorPuertas Martín, Savíns
dc.contributor.authorPérez Sánchez, Horacio
dc.date.accessioned2025-01-28T10:27:43Z
dc.date.available2025-01-28T10:27:43Z
dc.date.issued2019-05-10
dc.identifier.citationBanegas-Luna AJ, Cerón-Carrasco JP, Puertas-Martín S, Pérez-Sánchez H. BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases. J Chem Inf Model. 2019 Jun 24;59(6):2805-2817. doi: 10.1021/acs.jcim.9b00279. Epub 2019 May 23. PMID: 31074975.es
dc.identifier.urihttp://hdl.handle.net/10952/8971
dc.description.abstractBRUSELAS (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 of f the cuf f 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.es
dc.language.isoenes
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectBRUSELASes
dc.subjectVirtual screeninges
dc.subjectHigh-performance computinges
dc.subjectPharmacophore modelinges
dc.titleBRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databaseses
dc.typejournal articlees
dc.rights.accessRightsopen accesses
dc.journal.titleJournal of Chemical Information and Modelinges
dc.volume.number59es
dc.issue.number6es
dc.description.disciplineIngeniería, Industria y Construcciónes
dc.identifier.doi10.1021/acs.jcim.9b00279es
dc.description.facultyEscuela Politécnicaes


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