Portal de Murcia
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The project, based on supercomputing, is funded by the Ministry of Science, Innovation and Universities and will last three years.
The multidisciplinary team, headed by Dr. Horacio Pérez from the UCAM, will have collaborators from Spain, the United States, Germany and Italy.
The multidisciplinary team of the UCAM, formed by researchers from the areas of chemistry, informatics, biology and physics, and led by Dr. Horacio Pérez Sánchez, will have the collaboration of the universities of Murcia, Alicante, Almería and Málaga, and international institutions such as Lawrence Livermore National Laboratory (USA), Munich Cluster for Systems Neurology (Germany), Institute for Biomedical Technologies, Milano (Italy), University of Notre Dame (USA) or the Karlsruhe Institute of Technology (Germany).
Until 2020, the UCAM team will perform the mathematical calculations required in the simulations of identification of the most accurate candidates for their pharmacological use, focused primarily on the discovery of new drugs to combat diseases such as Alzheimer's, colorectal cancer, diabetes, Zika virus or Fabry disease, for which effective results have not yet been obtained.
The project 'Development of advanced techniques of drug discovery, its implementation in software tools and web, and its application to contexts of pharmacological relevance (CTQ2017-87974-R)', funded by the Ministry of Science, Innovation and Universities, has as an objective the development of search applications for candidate compounds to be investigated for pharmaceutical uses, through high throughput screening methods by computer.
The purpose of the study is to ensure that researchers who are not experts in computer systems can use these applications to find new ligands through the web;
small molecules that can activate or deactivate proteins, that allow to improve and find solutions to current treatments for various diseases and find new solutions to diseases that currently have no cure.
Methodology
The supercomputers that these researchers use during their studies will increase the realism and the quality of the prediction thanks to their graphic processing units (GPUs), which can drastically solve the biggest problem that had to date with the screening method. .
GPUs perform the function of high performance computing thanks to the combination of their enormous potential to perform complex calculations, which will allow to include in the methods used certain characteristics that were previously unviable, such as massive molecular dynamics or complete flexibility of the protein.
Source: UCAM
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