empty lecture hall with a podium

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.

Register

artful rendering of a d.n.a. strand

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.

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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.