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High-throughput virtual drug screening using the NGS

High-throughput virtual drug screening using the NGS. Narcis Fernandes-Fuentes , University of Leeds Carrying out simulations of over 300,000 potential compounds to see how well they can bind to a highly relevant therapeutic target. Aim to find promising

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High-throughput virtual drug screening using the NGS

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  1. High-throughput virtual drug screening using the NGS • Narcis Fernandes-Fuentes, University of Leeds • Carrying out simulations of over 300,000 potential compounds to see how well they can bind to a highly relevant therapeutic target. Aim to find promising binders to take forward for experimental verification. • Simulations carried out using the Autodock and Autogrid applications. The large number of jobs were spread across these NGS sites using the SRB service to store the large collection of input files and ensuring standard methods of accessing them, independent of where a particular simulation was running. • Allowed a very large number of simulations (almost 1 million CPU hours used) to take place in a few months. Would have taken over a year to complete on local resources.

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