A state-of-the-art structure based drug design technology called CONTOURTM was developed to discover drug-like molecules de novo against high resolution protein crystal structures. The technology comprises a combinatorially efficient growth algorithm that works in unison with a transferable scoring function. The scoring function was developed to capture essential elements of the binding interactions.  The derived scores can be used to rank order grown molecules to identify those with a high probability of exhibiting activity against a protein target of interest. The growth algorithm is very flexible in offering a variety of ways to assemble molecules using molecular fragments. The application of CONTOUR to identify inhibitors against human renin enzyme will be discussed here.

Structure-based design technology CONTOUR and its application to the  design of renin inhibitors

243rd National Meeting (2012)

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