Computational Medicinal Chemistry School
Date & Time - October 28th-30th, 2024
Location - Cambridge, Massachusetts
Schrödinger is excited to be a Founding Sponsor at the Computational Medicinal Chemistry School conference taking place on October 28th – 30th in Cambridge, Massachusetts. Join us for a presentation by Andreas Verras, Director at Schrödinger, titled “Beyond Potency: How Modeling can contribute to ADMET with structure based, ligand property, and machine learning approaches.”
OCT 28 | 2:15 – 3:00 PM Beyond Potency: How Modeling can contribute to ADMET with structure based, ligand property, and machine learning approaches.
Speaker:
Andreas Verras, Director, Schrödinger
Abstract:
Potency optimization is a general first step in drug discovery, but can be quickly overshadowed by other problems that make in vivo studies impossible. Optimizing absorption, metabolism, efflux and off-target toxicities is necessary to generate molecules that can interrogate your mechanism in an animal and ultimately go to the clinic. I will explore modeling approaches to understanding pharmacokinetic data; improving efflux, absorption, and eflux; and modeling some off target data. A combination of structure based, ligand based, and machine learning approaches is presented with some opinion on which problems they are most suited.