Name: Narcis Fernandes-Fuentes
Institution: University of Leeds
Research: High-throughput virtual drug screening
Dr Narcis Fernandez-Fuentes is a member of the Leeds Institute of Molecular Medicine in the School of Medicine at the University of Leeds. He has been carrying out virtual candidate drug trials on the NGS as part of a larger project to find drugs that can be used to treat diseases.
Virtual, also known as 'in silico', drug screening is the process of using the known chemical structure of drug-like compounds and simulating their ability to interact with other molecules of interest in a particular disease. Dr. Fernandez-Fuentes has been carrying out simulations of over 300 000 potential compounds to see how well they can bind to a highly relevant therapeutic target. The goal is to find promising binders that will be taken forward for experimental verification and which eventually could lead to potential medical treatments of illnesses caused by mutations of this protein.
The simulations have been carried out using the Autodock and Autogrid applications, installed on a number of NGS sites upon Dr Fernandez-Fuentes' request. The large number of jobs were spread across these NGS sites, making use of the SRB service to store the large collection of input files representing the chemical structure of the drug candidates and ensuring standard methods of accessing them, independent of where a particular simulation was running.
The NGS has allowed Dr. Fernandez-Fuentes to carry out a very large number of simulations, adding up to almost 1 million CPU hours used, in only a few months. On his local resources, this would have taken over a year to complete but thanks to the larger scale of the NGS, the project has already moved to the stage of lab trials and verification, with some promising results found already.
Project funding - EPSRC grant # EP/E500081/1
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