An agenda for the Computer-Aided Drug Design (CADD) Symposium to be held on Wednesday, May 20, 2020, 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.

TimeActivity
8:00-8:50 a.m. Breakfast and Poster Set-Up
8:50-9:00 a.m. Opening Remarks
Peter Swaan, PhD
Professor of Pharmaceutical Sciences
Associate Dean for Research and Graduate Education
University of Maryland School of Pharmacy
9:00-9:30 a.m. Drug Discovery at UMB (CBT/CADD)
Kristen Varney, PhD
Associate Professor of Biochemistry and Molecular Biology
Manager, Nuclear Magnetic Resonance (NMR) Center
Center for Biomolecular Therapeutics
University of Maryland School of Medicine

Alexander MacKerell, PhD
Grollman-Glick Professor of Pharmaceutical Sciences
Director, Computer-Aided Drug Design (CADD) Center
University of Maryland School of Pharmacy
9:30-10:00 a.m. Hydrogen-Deuterium Exchange Mass Spectrometry Guided in silico Ensemble Refinement: Towards Uncovering Targetable Conformers
Daniel Deredge, PhD
Research Assistant Professor of Pharmaceutical Sciences
University of Maryland School of Pharmacy
10:00-10:30 a.m. PROTACS
Xiao (Sean) Zhu, PhD
Principal Scientist
Kymera Therapeutics
10:30-10:45 a.m. Coffee Break
10:45-11:15 a.m. Novel Dual-Target Mu Opioid (MOR) and Dopamine D3 Receptors (D3R) Ligands as Potential Non-Addictive Pharmacotherapeutics for Pain Management
Alessandro Bonifazi, PharmD, PhD
Research Fellow
Intramural Research Program
Molecular Targets and Medications Discovery Branch
Medicinal Chemistry Section
National Institute on Drug Abuse
National Institutes of Health
11:15-11:45 a.m. Computer Aided Drug Design (CADD) targeting GPCRs
Chun Wu, PhD
Associate Professor, Department of Chemistry and Biochemistry
Associate Member, Beijing Computational Science Research Center
Rowan University
11:45 a.m. - 12:15 p.m. Theory and Computational Algorithms for Enhanced Conformational Sampling in Alchemical Free Energy Simulations of Non-Covalent Protein-Ligand Binding
Emilio Gallicchio, PhD
Assistant Professor
Department of Chemistry
CUNY Brooklyn College
12:15-1:15 p.m. Lunch and Poster Session
1:15-1:25 p.m. Remarks from the Dean
Natalie D. Eddington, PhD, FCP, FAAPS
Dean and Professor
University of Maryland School of Pharmacy
1:25-1:30 p.m. Overview of the Department of Pharmaceutical Sciences
Paul Shapiro, PhD
Professor and Chair
Department of Pharmaceutical Sciences
University of Maryland School of Pharmacy
1:30-2:00 p.m. Towards the Development of Potent Opioid Analgesics With Improved Side-Effect Profile
Marta Filizola, PhD
Sharon & Frderick A. Klingenstein-Nathan G. Kase, MD Professor
Dean, Graduate School of Biomedical Sciences
Icahn School of Medicine at Mount Sinai (ISMMS)
2:00-2:30 p.m. Nanoparticle Engineering to Improve Therapeutic Outcomes Using Computationally-Informed Design
Ryan Pearson, PhD
Assistant Professor of Pharmaceutical Sciences
University of Maryland School of Pharmacy
2:30-3:00 p.m. SILCS Hotspots
Sunhwan Jo, PhD
Research Chemist
SilcsBio LLC
3:00-3:30 p.m. Coffee Break
3:30-4:00 p.m. CADD-Assisted Exploration of the Secondary Binding Pocket for Design of D-amino Acid Oxidase Inhibitors
Takashi Tsukamoto, PhD
Associate Professor of Neurology
Director of Medicinal Chemistry, Johns Hopkins Drug Discovery Program
Johns Hopkins University
4:00-4:30 p.m. GPCR Drug Design
Lei Shi, PhD
Chief, Computational Chemistry and Molecular Biophysics Unit
National Institute on Drug Abuse
4:30-5:00 p.m. Computation Regulatory Science at the FDA
Christopher Ellis, PhD
Computational Chemist
Division of Applied Regulatory Science
U.S. Food and Drug Administration
5:00-6:30 p.m. Poster Session with Beer, Wine, and Cheese
Note that the posters will be available throughout the day.