Upcoming Event

Statistical Structural Biology

Event Details

Type
Evnin Chemical and Structural Biology Seminar Series
Speaker(s)
James Fraser, Ph.D., Department Chair and Professor, Bioengineering, University of California, San Francisco
Speaker bio(s)

Abstract:

In a post-"AlphaFold has solved structure prediction" world, the Fraser lab is obsessed with the concept of statistical structural biology. They collect large datasets (X-ray fragment screens from 1000s of individual crystals) and use new statistical approaches to identify small molecule binders. This inspires new inhibitors, allosteric modulators, and enzyme design strategies. They also examine how experimental information in X-ray crystallography and CryoEM encodes statistical distributions of conformations. This inspires software (e.g. qFit) that reveals hidden conformations, new guidance frameworks for diffusion models. The work reveals memorization and suggests experiments to extract even more information. These two aspects are synergistic in examining many aspects of biology. A current focus is the promiscuity of ligand binding in drug metabolizing proteins, as part of the OpenADMET consortium.

Open to
Tri-Institutional

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