Using Computers to Deliver Green Chemistry: In Silico Techniques for Designing and Developing Chemical Reactions

Organizers: Jason Stevens, Senior Research Investigator II, Bristol-Myers Squibb; Jared Piper, Pfizer

Identification of expedient and resource-efficient synthetic routes and the implementation of an optimal combination of catalysts and reagents for an organic transformation are key endeavors that exemplify green chemistry in practice. This session will focus on in silico techniques that look to deliver synthetic efficiency, atom economy and minimize waste production. Artificial intelligence (AI), machine learning (ML), and predictive analytics (PA) that harness powerful algorithms to improve synthetic routes or chemical reactions from first principles will comprise the majority of the session, as well as what is needed to get started on this important and growing topic in the chemical sciences.