title: Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.
abstract: The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computation of the 3D Multi-Linear algebraic molecular indices. The main motivation for developing this module is to deal with the computational complexity experienced during the calculation of the descriptors over large datasets. To accomplish this task, a multi-server computing platform named T-arenal was developed, which is suited for institutions with many workstations interconnected through a local network and without resources particularly destined for computation tasks. This new system was deployed in 337 workstations and it was perfectly integrated with the QuBiLS-MIDAS software. To illustrate the usability of the T-arenal platform, performance tests over a dataset comprised of 15 000 compounds are carried out, yielding a 52 and 60 fold reduction in the sequential processing time for the 2-Linear and 3-Linear indices, respectively. Therefore, it can be stated that the T-arenal based distribution of computation tasks constitutes a suitable strategy for performing high-throughput calculations of 3D Multi-Linear descriptors over thousands of chemical structures for posterior QSAR and/or ADME-Tox studies.
authors.affiliation: Grupo de Investigación de Bioinformática, Centro de Estudio de Matemática Computacional (CEMC), Universidad de las Ciencias Informáticas, La Habana, Cuba. crjacas@uci.cu.|Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatics Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Martha Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba. crjacas@uci.cu.
authors.forename: César R
authors.initials: CR
authors.lastname: García-Jacas
authors.affiliation: Grupo de Investigación de Bioinformática, Centro de Estudio de Matemática Computacional (CEMC), Universidad de las Ciencias Informáticas, La Habana, Cuba.
authors.forename: Longendri
authors.initials: L
authors.lastname: Aguilera-Mendoza
authors.affiliation: Grupo de Investigación de Bioinformática, Centro de Estudio de Matemática Computacional (CEMC), Universidad de las Ciencias Informáticas, La Habana, Cuba.
authors.forename: Reisel
authors.initials: R
authors.lastname: González-Pérez
authors.affiliation: Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatics Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Martha Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba. ymponce@gmail.com, ymarrero77@yahoo.es.|Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna, P.O. Box 22085, E-46071, València, Spain. ymponce@gmail.com, ymarrero77@yahoo.es.|Grupo de Investigación en Estudios Químicos y Biológicos, Facultad de Ciencias Básicas, Universidad Tecnológica de Bolívar, Cartagena de Indias, Bolívar, Colombia. ymponce@gmail.com, ymarrero77@yahoo.es.
authors.forename: Yovani
authors.initials: Y
authors.lastname: Marrero-Ponce
authors.affiliation: Grupo de Investigación de Bioinformática, Centro de Estudio de Matemática Computacional (CEMC), Universidad de las Ciencias Informáticas, La Habana, Cuba.
authors.forename: Liesner
authors.initials: L
authors.lastname: Acevedo-Martínez
authors.affiliation: Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatics Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Martha Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba.|Departamento de Química, Universidade Federal de Lavras, UFLA, Caixa Postal 3037, 37200-000 Lavras, MG, Brazil.
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Barigye
authors.affiliation: Department of Economic Informatics, Novosibirsk State Technical University, Novosibirsk, Russia.
authors.forename: Tatiana
authors.initials: T
authors.lastname: Avdeenko
mesh_terms: D008962:Models, Theoretical; D012984:Software
keywords: 3D N-linear algebraic descriptors; Distributed computing system; Multi-server architecture; Platform of distributed tasks; QuBiLS-MIDAS; T-arenal; TOMOCOMD-CARDD