Today, thousands of molecules can be found in molecular databases created over the past decades. The molecules in those databases can be used for screening against known proteins to find possible candidates for use in the pharmaceutical industry. The current project investigates the possibility of accurately predicting the binding affinity of large quantities of known diverse molecules found in databases to that of the COX protein using MD simulations. The parameters given from the simulations are used for calculating the ligand binding free energy using the Linear Interaction Energy (LIE) method.

Application of computational methods for large-scale screening and prediction of binding affinities

239th National Meeting (2010)

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