We are very pleased to introduce Dr Jen Crawford from GSK. Jen will be talking about ‘Implementing Statistical Modelling Tools into Early Phase Process Development Workflows’ at our ‘Organic Process Research and Development Conference’ in New Orleans on 22-24 June.
This presentation will describe high throughput experiments (HTE) which provide an opportunity to traverse large regions of chemical space, thereby accelerating the development of chemical transformations in the drug discovery process. Chemical intuition can be guided by mathematical relationships between a relevant reaction output (e.g.; yield, selectivity, TOF, TON, etc.) and mechanistically meaningful, computed descriptors such that a holistic understanding of the reaction could be reached with a minimal number of experiments. In this way, both “positive” and “negative” results are used, illuminating hidden patterns within the data. Considering the ubiquity of palladium-catalyzed transformations employing phosphine ligands both at GSK (and more broadly in the pharmaceutical industry), we have developed a computational featurization platform for phosphine ligands that can be integrated into early phase process development workflows. Efforts to leverage the information gathered from HTE through predictive chemistry tools to streamline experimental decision-making will be described.
Jen Crawford received her B.A. in Chemistry and Mathematics from St. Olaf College in 2016 and completed her Ph.D. studies under the guidance of Matthew S. Sigman at the University of Utah in 2021. Her dissertation focused on leveraging statistical modeling tools to gain insight into conformationally flexible organocatalysts. This work led her to the process chemistry department at GSK where she is also a member of the Predictive Chemistry team.