[CS] Austin Clyde MS Presentation/May 21, 2021

[pbaclawski at uchicago.edu]

This is an announcement of Austin Clyde's MS exam.
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Candidate: Austin Clyde

Date: Friday, May 21, 2021

Time: 11:15AM CST

Place: Via Zoom

https://uchicago.zoom.us/j/98371252718?pwd=UWFEcVpkcmZZek40KzUwZzcyYU8yUT09
Meeting ID: 983 7125 2718
Passcode: 037856

Title: Computational High Throughput Virtual Screening for Small Ligand Inhibitors: Disentangling Screening and Exploration

Abstract: The current paradigm of high throughput virtual screening (HTVS) for small molecule therapeutics focuses accelerating computational screening to locate novel chemotypes typically unexpored in medicinal chemistry. Along this axis, we develop ML-based surrogate models for protein-ligand docking programs with a focus on the analysis of their performance for practical data-driven drug discovery. This analysis provides a quantitative cost equation to weigh the deployment of surrogate models for docking campaigns. Second, in an attempt to escape the intractable un-screenability of chemical space, we present a new computational framework for computational drug optimization and discovery based on chemical scaffolds. We structure molecular space as a hierarchical graph based on scaffold-membership and structure inclusion. This move aligns the methodological theory in computing campaigns with the methodological theory in experimental medicinal chemistry drug series. By restructuring the domain, chemical space, we also interact with past efforts in molecular design such as inductive logic programming and probabilistic relational models. 

Advisors: Rick Stevens, Rebecca Willet, Eric Jonas