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

Chemical reaction development traditionally relies on empirical observations and conventional experimental designs, where a chemist would change single variables one at a time while fixing all others. This approach could miss the optimal conditions, and even if successful through exhaustive combinations of experiments is time-consuming and expensive. This approach also fails to provide mechanistic understanding and can lead to errors associated with human limitations of pattern recognition.

The area of machine learning (ML) and artificial intelligence (AI) has produced surprising results across the chemistry enterprise. Chemoinformatics (CI) and data analytics (DA) have also been explored as viable pathways in analyzing chemical reactions and make predictions for future experiments. Advancements in this area and new applications continue to gain momentum and provide an opportunity to aid green chemistry efforts within both industry and academic laboratories.

Organizer

Dr. Jared Piper, Pfizer

Nominal Sponsor

ACS GCI Pharmaceutical Roundtable