James Fraser, Professor, Department of Bioengineering & Therapeutic Sciences, Quantitative Bioscience Institute, University of California, San Francisco, will give a talk on "Statistical Structural Biology."

This seminar will also be available by Zoom. Zoom link: https://gc-cuny.zoom.us/j/96975997619?pwd=C4JXA4s7H3L4sgnmmpWmoHdCunxLbe.1

Meeting ID: 969 7599 7619. Passcode: asrc**ccny

Please note: 

* Full names must be used to be admitted to the Zoom meeting.

* The Zoom meeting will be closed and locked at 12:15 p.m., and no one will be able to enter the meeting after that time.

ABSTRACT

In a post-"AlphaFold has solved structure prediction" world, our lab is obsessed with the concept of statistical structural biology. First, we 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. Second, we 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 and new guidance frameworks for diffusion models. Our work reveals the extent of memorization in current models and suggests experiments to extract even more information for improved training. These two statistical approaches to structural biology are synergistic in examining many aspects of biological mechanism. A current focus is the promiscuity of ligand binding in drug metabolizing proteins, as part of the OpenADMET consortium.