At first glance, reaction-based enumeration is a commodity in a medicinal chemist’s toolbox that bolts together reagents as prescribed by a defined structure diagram. It should be simple to design and engineer. However, to truly fill the requirements of a chemist’s workflow, there are numerous subtleties that it should enable. Examples of these include the flexibility to use predefined reactions and reagent lists or define them on the fly, as well as the ability to understand regioselectivity and exclude undesirable products.  We will discuss the importance of bringing together a team that includes scientists and software engineers to design and implement a fast and flexible reaction-based enumeration platform.

Reaction-based enumeration: Lessons learned in designing a workflow that chemists want to use

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.