Upcoming Events

This online talk will be given by Stephan Ehrlich from UCB.

Registration is free, click here to register.

Title: From pilot to practice: Embedding FEP into DMTA cycles for prospective decision-making at UCB

Abstract: 

The holistic de novo project is a digital transformation initiative at UCB to change the way new chemical entities (NCE) are discovered. With the ambition to arrive at better candidates faster, it builds on three key areas: Design, collaboration and predictions – leveraging the best available technologies in each.

Naturally, free energy methods (FEP) play a large role in the latter area, but while they have reached a level of maturity that enables their prospective use in drug discovery, sustained adoption within design–make–test–analyze (DMTA) cycles remains challenging.

The presentation will reflect on some of the challenges and successes we had on our journey of enabling FEP as a key decision-support capability across our NCE portfolio.

We will highlight cases that include large, challenging targets, projects where the team struggled with imperfect predictions as well as a case where FEP helped to progress a backup series in the fraction of molecules synthesized on the lead series. To round it off, there is also a creative alternative use case where FEP was applied not purely as a potency predictor, and an example of our efforts to measure the bottom-line impact on our projects, recognizing the inherent difficulties associated with such evaluations.