Webinar Archives

Jun 01

Quantum-chemical Modeling of Covalent Inhibitors Containing Multiple Rotatable Bonds

Dr. Art Bochevarov

Product Manager, QM Technology

It is fairly straightforward to predict the intrinsic reactivity of small and rigid covalent inhibitors. But the modeling of large and flexible covalent inhibitors which contain several rotatable bonds presents a problem: as reported in the literature, the good correlations achieved for the small molecules essentially disappear when one transitions to large molecules. This is a significant problem because it prevents us from modeling covalent inhibitors that are drugs and drug candidates. In this presentation, we show how to make progress in addressing this problem and how to achieve good correlations between the theory and experiment.

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