Department Seminar

Upcoming Seminar

Computer tools to help guide pharmaceutical drug discovery
Dr. David Mobley, UC Irvine

November 5, 2025
4:00pm-5:00pm in HSCI-103

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Abstract

Computation is now broadly used in structure-based drug design to help guide early-stage drug discovery. I'll give some background on the role and goals of modeling in the drug discovery process, then explain work in my lab and how it can aid structure-based drug design. A particular focus of the talk will be our work on new methods for predicting the potency of potential small molecule drugs, and what we've learned from developing and applying those methods. Some of our recent work has included the Separated Topologies method, which allows comparison of binding free energies of ligands with very distinct scaffolds, or even ligands occupying different regions of a binding site (such as in the context of fragment-based design and fragment linking). I will give a brief overview of the approach, highlight applications and potential in a range of use cases, and discuss practical limitations and lessons learned. I will also discuss some simple practical tools we are developing to automatically diagnose potential problems with our simulations.

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