Detalle de: BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases
| Title | BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases |
| 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. |
| Apa Reference | Banegas-Luna, A.J., Cerón-Carrasco, J.P., Puertas-Martín, S. & Pérez-Sánchez, H. (2019). BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases. Journal of Chemical Information and Modeling, 59(6), 2805-2817. 10.1021/acs.jcim.9b00279 |
| Doi | 10.1021/acs.jcim.9b00279 |
| Publication Date | 10 May 2019 |
| Publication Type | Article |
| Researcher | Savins Puertas Martin |
| Ontology | Bioinformatics Software and Tools, Biological Databases, High-performance Computing, Web-service, Drug Discovery and design, Molecular Interactions/Docking, Virtual screening |
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| Tools |