Structural informatics of complex drug targets: Modeling flexible pharmacophores in genome space – the case of NS5A and NS5B directed inhibitors of hepatitis C
Even with advances in structural biology, many important protein targets cannot be fully characterized by structural experiments alone. The new classes of selective combination drugs for treating Hepatitis C represent some of the most potent and effective antivirals ever developed. This talk will summarize our development and use of multi-scale informatics workflows to build multiple receptor/drug models and test for ones that best correlate with our collaborators internal chemogenomic screening data. The resulting methods/models are robust and explain SAR for diverse chemotypes and genotypes outside our original training set.