The vision of structure-based drug design has long been to predict how ligands will influence the function of target proteins. This has historically proven challenging, but it is beginning to become a reality thanks to advances in computational methods and technologies. I will present recent studies in which we used molecular dynamics simulations to determine detailed mechanisms of drug action and protein function for various drug targets, including GPCRs and transporters. I will also discuss techniques that employ machine learning to predict properties of intermolecular interactions.

Molecular simulation and machine learning for the design of finely tuned drugs

255th National Meeting (2018)

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