Computational Medicinal Chemistry Symposium Schedule
Thursday, April 3
Morning Session: From QSAR to Artificial Intelligence
Co-sponsored by OpenEye Scientific/Cadence Life Sciences
Session co-chairs: Glen E. Kellogg and Ahmed Reda
7:45 a.m. to 8:15 a.m.
Breakfast
8:15 a.m. to 8:30 a.m.
Welcome
Umesh R. Desai, Professor and Chair, VCU Medicinal Chemistry
8:30 a.m. to 9:00 a.m.
What I Learned in School About Drug Discovery and Design
Glen E. Kellogg, Professor Emeritus, VCU Medicinal Chemistry
9:05 a.m. to 9:50 a.m.
Acceleration of Traditional Drug Discovery Approaches with Novel Representation Learning and Revised Model Accuracy Metrics
Alex Tropsha, Professor, UNC-Chapel Hill School of Pharmacy
9:50 a.m. to 10:20 a.m.
Break
10:20 a.m. to 10:50 a.m.
Deep Learning for Drug Discovery: Accelerating Innovation from Data to Molecules
Mostafa Ahmed, Associate Director, CADD, Atomwise, San Francisco
10:55 a.m. to 11:25 a.m.
Accurate Ranking of Protein-Ligand Binding Affinities Using Fragmentation Techniques and Physics-Informed Machine Learning Potentials
Ka Un Lao, Assistant Professor, VCU Chemistry
11:30 a.m. to 12:15 p.m.
There’s No Free Lunch, but You Can Get a Discount – Applying Active Learning in Drug Discovery
Pat Walters, Chief Data Officer, Relay Therapeutics
12:15 p.m. to 1:45 p.m.
Lunch
Afternoon Session: Drug Discovery for CNS Agents
Co-sponsored by the Werner Lowenthal Endowment
Session co-chairs: Yan Zhang and Savannah Biby
1:45 p.m. to 2:30 p.m.
Dopamine D3 Receptor Structure-Guided Drug Design for the Treatment of Substance Use Disorders
Amy Hauck Newman, Scientific Director, NIH/NIDA
2:35 p.m. to 3:05 p.m.
Orphan GPCRs: Untapped Targets for Neuropathic Pain
Christopher Arnatt, Associate Professor, St. Louis University Chemistry
3:05 p.m. to 3:30 p.m.
Break
3:30 p.m. to 4:00 p.m.
The Adrenergic and Opioid Pharmacology of Kratom Alkaloids
Samuel Obeng, Assistant Professor, Texas Tech University-Amarillo
4:05 p.m. to 4:35 p.m.
Novel Mu Opioid Receptor Ligands as Potential Bitopic Modulators
Piyusha Pagare, Assistant Professor, VCU Medicinal Chemistry
4:40 p.m. to 5:25 p.m.
Directed and Random Walks in Chemical Space
Brian Shoichet, Professor, UC-San Francisco School of Pharmacy
6:30 p.m.
Reception and Poster Session
Omni Richmond, 100 S. 12th St., 23219
Friday, April 4
Morning Session: Structural Biology and Molecular Modeling
Co-sponsored by the Center for Drug Discovery
Session co-chairs: Yan Cen and Ally Thompson
7:45 a.m. to 8:30 a.m.
Breakfast
8:30 a.m. to 9:15 a.m.
X-Ray Crystallography in Hemoglobin Allostery and Sickle Cell Disease Drug Discovery: Unraveling Molecular Insights for Therapeutic Innovation
Martin K. Safo, Professor, VCU Medicinal Chemistry
9:20 a.m. to 9:50 a.m.
From Small Molecules to Biologics: Cryo-EM as a Foundation for Structure-Guided Drug Design
Claudio Catalano, Senior Scientist, NanoImaging Services
9:50 a.m. to 10:20 a.m.
Break
10:20 a.m. to 11:05 a.m.
From Continuum Models of Solvation to the Screening of Ultra-Large Chemical Libraries
F. Javier Luque, Professor, University of Barcelona CBDD
11:10 a.m. to 11:40 a.m.
Computational Biology of Glycosaminoglycans: Challenges and Resolutions
Balaji Nagarajan, Assistant Professor, VCU Medicinal Chemistry
11:45 a.m. to 12:15 p.m.
Hitting Malaria and Tuberculosis with the Same Bullet? MEPicides as Antimicrobials
Cynthia S. Dowd, Professor, George Washington University Chemistry
12:20 p.m. to 12:50 p.m.
Structural Chemistry for Antimicrobial Enhancement and Antibody-Antigen Interactions: Cool Work Without Artificial Intelligence!
Aurijit Sarkar, Associate Professor, Creighton University School of Pharmacy
12:55 p.m. to 1:00 p.m.
Thank You
Yan Zhang, Professor, VCU Chemistry
1:00 p.m.
Box Lunch
Stay to chat or tour, or take it with you.