Cloud Computing for Drug Discovery: Workflow and Implementation in Targeting Spleen Tyrosine Kinase/SYK

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2020-09-29

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SYK (spleen tyrosine kinase) is a nonreceptor kinase that takes part in cellular processes that include innate and adaptive immune recognition, maturation of osteoclasts, cellular adhesion, the development of blood cells, and activation of platelets. Due to its diverse functions, it serves as a valuable therapeutic target. Previously, my lab conducted an analysis of more than one million compounds and identified the top twenty potential drug leads. By conducting molecular dynamic simulations in GROMACS, I managed to determine the atomic interactions of SYK binding and identify the best initial candidates for future wet lab experiments. The top candidates were selected based on their surface binding area, protein-to-ligand distances, AUTODOCK scores, and cluster RMSD's. This project was completed with contributions from Ronald Biediger and Darren Woodside from the Texas Heart Institute.

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