Predicting the Impact of Drug Resistance Mutations on Inhibitor Potency with Molecular Dynamics and Machine Learning.

Abstract excerpt

Many enzymes are vital drug targets in diseases such as cancer and pathogenic infections; however, mutations can drastically disrupt inhibitor binding to confer resistance. Resistance mutations primarily occur at the inhibitor binding site, but accompanying distal mutations can exacerbate resistance to render even highly potent inhibitors obsolete. While structure-based analysis is often critical to drug design,...

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