38th ACS National Medicinal Chemistry Symposium

CalendarDate & Time
  • June 23rd-26th, 2024
  • Seattle, Washington

Schrödinger is excited to be participating in the 38th ACS National Medicinal Chemistry Symposium taking place on June 23rd – 26th in Seattle, Washington. Join us for a presentation and workshop by Jennifer Knight, Director at Schrödinger.


Driving Innovation with Machine Learning: Impact on a Pipeline of Drug Discovery Programs (IL27)

Dr. Jennifer Knight, Director


Physics-based modeling and machine learning approaches are used widely in our drug discovery programs and collaborations to design new compounds and to model potency and ADMET properties. Here, we present several case studies of machine learning strategies employed in our active drug discovery programs including: using active learning with free energy predictions to efficiently profile large chemical spaces, leveraging experimental data for enhancing ADMET profiles in lead optimization using an interactive ML dashboard and applying de novo design workflows for intelligent molecular core design.


Prioritizing DLK inhibitors for potency, selectivity, and brain-penetration: A digital chemistry design challenge

Wade Miller, Senior Manager

In this hands-on workshop, we will use Schrödinger’s LiveDesign platform to design and triage DLK inhibitors using a series of predictive models:

The DLK program was driven by the models listed above, as well as FEP+ models for both on-target and off-target potency.

The participant who has the best design, as determined by the project MPO, will receive a free seat to one of Schrödinger Online Certification Courses.

Dr. Jennifer Knight

Director, Schrödinger

Dr. Jennifer Knight is a Director at Schrödinger, based in New York City. She received her Ph.D. in Chemistry & Chemical Biology with Ron Levy from Rutgers University and undertook postdoctoral training with Charles Brooks III at The Scripps Research Institute and the University of Michigan. Dr Knight joined the Scientific Development team at Schrödinger in 2012 and for the past seven years has been a member of the Schrödinger Therapeutics Group. She spearheads modeling teams employing the full spectrum of in silico strategies, including free energy calculations and machine learning approaches. She is a champion for workflow optimization and their implementation at-scale to help drive drug discovery projects forward.

Wade Miller

Senior Manager, Schrödinger

Wade Miller is a Senior Manager on the Schrödinger Education team. He received his BA in Chemistry from the University of Pennsylvania, where he performed research on the history and philosophy of chemistry. Since joining Schrödinger, Wade was involved in creating the Introduction to Molecular Modeling in Drug Discovery course and led the creation of the Introduction to Computational Antibody Engineering course. He has run over 100 workshops on molecular modeling for academic and industry audiences.