Bioinformatics 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.
Supercomputing - Algorithms Research Group (SAL), Department of Informatics , University of Almería, Agrifood Campus of International Excellence , ceiA3 , Almería , 04120 , Spain.
J Chem Inf Model. 2019 Jun 24;59(6):2805-2817. doi: 10.1021/acs.jcim.9b00279. Epub 2019 May 23.
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.
布鲁塞尔（平衡快速且不受限制的广泛配体导向筛选服务器）是一种新颖的、高效的网络软件架构，用于在临时库中进行 3D 形状和药效团搜索。结合了多种形状和药效团相似性算法，以避免产生偏见的结果，同时产生共识评分函数。为了评估其可靠性，布鲁塞尔（Bruselas）与其他类似的服务器（例如 USR-VS、SwissSimilarity、ChemMapper）进行了测试，以搜索潜在的抗糖尿病药物。为用户开发了一个网络工具来定制他们的任务，可以免费访问，无需任何费用或登录，网址为 http://bio-hpc.eu/software/Bruselas。源代码可根据要求提供。
