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

被引：13

作者：

Banegas-Luna, Antonio J. ^{[1
]}

Ceron-Carrasco, Jose P. ^{[1
]}

Puertas-Martin, Savins ^{[2
]}

Perez-Sanchez, Horacio ^{[1
]}

机构：

[1] Univ Catolica San Antonio de Murcia UCAM, Bioinformat & High Performance Comp Res Grp BIO H, Dept Comp Engn, Campus Jeronimos S-N, Murcia 30107, Spain

[2] Univ Almeria, Dept Informat, Supercomp Algorithms Res Grp SAL, CeiA3, Agrifood Campus Int Excellence, Almeria 04120, Spain

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2019年 / 59卷 / 06期

关键词：

INDOLEAMINE 2,3-DIOXYGENASE; DRUG DISCOVERY; HYBRID APPROACH; WEB SERVER; INHIBITORS; IDENTIFICATION; ANTAGONISTS; AGONISTS; DOCKING; SHAFTS;

D O I：

10.1021/acs.jcim.9b00279

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：2805 / 2817

页数：13

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