
Computational Medicinal Chemistry Symposium
Celebrating 50 Years of Medicinal Chemistry at VCU
Overview
Join the Department of Medicinal Chemistry at VCU School of Pharmacy for a symposium and reunion celebration. Hear speakers share their latest research in the fields of QSAR, artificial intelligence, drug discovery, structural biology and molecular modeling.
Speakers include nationally and internationally recognized researchers, alumni, faculty and students.
Are you interested in presenting a poster? Submit an abstract by March 14.
Details
Thursday, April 3 - Friday, April 4, 2025
Bio+Tech One
800 E. Leigh St., Richmond, VA 23219
Registration is $150 and $75 for students.
- April 3 agenda and speakers
- April 4 agenda and speakers
- Preferred hotel: Omni Richmond
- Contact: jckilgore@vcu.edu

Supporting our students: As part of this event, we aim to establish a graduate student fellowship in computational medicinal chemistry in memory of Lemont B. Kier, Richard B. Westkaemper and Donald J. Abraham. With your help, we can reach our goal.
Thursday, April 3
Morning Session: From QSAR to Artificial Intelligence
8:15 a.m. to 8:30 a.m.
Welcome
Umesh R. Desai, Professor and Chair, VCU Department of 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 Department of 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 Department of 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
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
4:40 p.m. to 5:25 p.m.
Directed and Random Walks in Chemical Space
Brian Shoichet, Professor, UC-San Francisco School of Pharmacy
5:25 p.m.
Banquet and Poster Session
Friday, April 4
Structural Biology and Molecular Modeling
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 Department of 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
Claudia 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 Department of 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 12:40 p.m.
Structural Chemistry for Antimicrobial Enhancement and Antibody-Antigen Interactions: Cool Work Without Artificial Intelligence!
Aurijit Sarkar, Associate Professor, Creighton University Pharmacy
12:45 p.m. to 12:50 p.m.
Thank You
Yan Zhang, Professor, VCU Department of Medicinal Chemistry
12:50 p.m.
Box Lunch
Stay to chat or tour, or take it with you.