Agenda

An agenda for the Computer-Aided Drug Design (CADD) Symposium to be held on Thursday, May 25, 2023, is provided below for the convenience of symposium attendees.

All presentations and activities will be held at the University of Maryland School of Pharmacy in Pharmacy Hall, Room N103. However, it will be possible to participate in the lecture portion of the symposium virtually. When registering, please indicate you participation as in person or virtually.

Download the abstracts and agenda.

Time	Activity
8:00-8:50 a.m.	Breakfast and Poster Set-Up Note that the posters will be available throughout the day.
8:50-9:00 a.m.	Introduction Paul Shapiro, PhD Professor of Pharmaceutical Sciences Associate Dean for Research and Graduate Education University of Maryland School of Pharmacy
9:00-9:15 a.m.	Drug Discovery and Research Activity at the University of Maryland School of Pharmacy Alexander MacKerell, PhD Grollman-Glick Professor of Pharmaceutical Sciences Director, Computer-Aided Drug Design (CADD) Center University of Maryland School of Pharmacy Hongbing Wang, PhD Professor and Program Chair, Experimental and Translational Therapeutics Department of Pharmaceutical Sciences University of Maryland School of Pharmacy
9:15-9:45 a.m.	Rescuing destabilized protein mutants using small molecules John Karanicolas, PhD Co-Leader, Molecular Therapeutics and Professor Fox Chase Cancer Center, Temple Health https://www.karanicolaslab.org/
9:45-10:15 a.m.	Applications of Hydrogen-Deuterium Exchange Ensemble Reweighting to Aid Computational Drug Discovery. Daniel Deredge, PhD Assistant Professor, Department of Pharmaceutical Sciences University of Maryland School of Pharmacy https://deredgelab.com/
10:15-10:30 a.m.	Elucidating Excipient-Protein Interactions with Site-Identification by Ligand Competitive Saturation (SILCS)-Biologics Approach for Computationally Guided Biologics Formulation Asuka Orr, PhD Postdoctoral Fellow Computer-Aided Drug Design Center University of Maryland School of Pharmacy https://mackerell.umaryland.edu/
10:30-10:45 a.m.	Coffee Break
10:45-11:15 a.m.	Modeling immune recognition with deep learning Brian G. Pierce, PhD Assistant Professor, Department of Cell Biology and Molecular Genetics Institute for Bioscience and Biotechnology Research University of Maryland
11:15-11:45 a.m.	Rational Design of Novel PIEZO1 Modulators Yun "Lyna" Luo, PhD Associate Professor, College of Pharmacy Western University of Health Sciences
11:45 a.m. - Noon	Unlocking Proteome-Wide Potential for Covalent Inhibition Using Machine Learning Ruibin Liu, PhD Research Associate University of Maryland School of Pharmacy https://www.computchem.org/
Noon-1:00 p.m.	Lunch and Poster Session
1:00-2:00 p.m.	Ellis S. Grollman Lecture in Pharmaceutical Sciences Leveraging Molecular Dynamics Simulations and AI Tools to Inform the Development of Safer Opioid Medications Marta Filizola, PhD Dean, Graduate School of Biomedical Sciences Sharon & Frederick A. Klingenstein-Nathan G. Kase, MD Professor Icahn School of Medicine at Mount Sinai http://filizolalab.org/
2:00-2:30 p.m.	Are there extracellular conformational changes commonly associated with activation of aminergic G protein-coupled receptors? Lei Shi, PhD Chief, Computational Chemistry and Molecular Biophysics Section National Institute on Drug Abuse
2:30-3:00 p.m.	A single residue controls spike export and maturation in SARS-CoV-2 assembly S. Saif Hasan, PhD Assistant Professor, Institute for Bioscience and Biotechnology Research University of Maryland
3:00-3:30 p.m.	Coffee Break
3:30-4:00 p.m.	Structural Studies of the hnRNP A18 Protein and Development of Small Molecule Inhibitors Kristin Varney, PhD NMR Center Director Center for Biomolecular Therapeutics University of Maryland School of Medicine
4:00-4:30 p.m.	*Targeting Pseudomonas aeruginosa* heme sensing and utilization as a viable therapeutic strategy Angela Wilks, PhD** Isaac E. Emerson Chair of Pharmaceutical Sciences University of Maryland School of Pharmacy
4:30-5:00 p.m.	Targeted Protein Degradation: Computational Strategies and Challenges Xiao “Sean” Zhu, PhD Director, Kymera Therapeutics
5:00-7:00 p.m.	Poster Session with Beer, Wine, and Cheese Note that the posters will be available throughout the day.