Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps

作者：Garcia Jacas Cesar R^*; Aguilera Mendoza Longendri; Gonzalez Perez Reisel; Marrero Ponce Yovani; Acevedo Martinez Liesner; Barigye Stephen J; Avdeenko Tatiana

来源：Molecular Informatics, 2015, 34(1): 60-69.

DOI：10.1002/minf.201400086

• TOMOCOMD-CARDD
• QuBiLS-MIDAS
• 3D N-linear algebraic descriptors
• T-arenal
• Platform of distributed tasks
• Distributed computing system
• Multi-server architecture

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 Tarenal 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 15000 compounds are carried out, yielding a 52 and 60 fold reduction in the sequential processing time for the 2Linear 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.

• 出版日期2015-1