The pharmaceutical industry chemical lab provides fertile grounds for synchronous collaborations between experimental and computational chemists. Where computational chemistry is traditionally applied to early pipeline structure-based drug design, there remain ample opportunities for influencing the pipeline after candidate selection. This talk discusses recent collaborative efforts in using quantum chemistry techniques in modeling small-molecule reactants and transition states. Common workflows involve conformational sampling and energy estimates at high level density functional theory. Computational insights into reaction mechanisms and structural origins of chemo-, regio- and stereocontrol for selected novel reactions are described, and their impact in driving choice of reaction conditions relevant to medicinal and process research and development is highlighted.

Application of computational reaction modeling to the development of pharmaceuticals

2019 Fall National Meeting

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