WEEKLY COLLOQUIUM
Thursday, April 10, 2025
3:05 - 4:20 PM
In-Person: Biological Sciences, Room 334
Physics-guided Machine Learning for Drug Discovery
Dr. Negin Forouzesh
California State University, Los Angeles
Drug discovery is one of the most complex and time-consuming challenges in biological sciences, typically requiring 10-15 years and an investment of around $2 billion to bring a new drug to market. The primary objective is to identify drug-like compounds, or ligands, that can effectively modulate specific biological targets, usually proteins. A crucial aspect of protein-ligand interactions is the change in binding free energy (ΔG) that occurs when a ligand binds to a protein, which plays a key role in determining the strength of their interaction. Understanding this interaction is essential for drug design. While wet-lab experiments can accurately estimate ΔG, they are often slow, expensive, and labor-intensive. In contrast, computational simulations provide a much faster and more cost-effective way to estimate ΔG, while also offering insights into the binding mechanisms of various structural complexes that might be difficult to study experimentally. My research aims to bridge the gap between physics-based models and experimental data for ΔG calculations by employing modern machine learning techniques. In this presentation, I will share results from my recent and ongoing work, focusing on physics-guided neural networks, deep generative models for novel ligand discovery, and interactive molecular docking in virtual reality.
Spring 2025 Department of Physics and Astronomy Colloquium Schedule
(This schedule will be updated throughout the semester.)
- Thursday, February 6: Dr. Jose Rodriguez, CSULA, "Cooperative Order from Flat Electron Bands in Twisted Bi-Layer Graphene"
- Thursday, February 13:
- Thursday, February 20: Dr. Emilie Royer, CSULA, "The Night Sky’s Hidden Light: Airglow as a Window into Solar System Atmospheric Dynamics"
- Thursday, February 27: Dr. Keeyoon Sung, JPL/Caltech, "High-Precision Molecular Spectroscopy in Support of NASA Space Missions and Instrument Design"
- Thursday, March 6: Dr. David Van Buren, JPL/Caltech, "Phenomenology of the Future in Spacetime"
- Thursday, March 13: Dr. Catherine Spurin, Stanford University, "Research needs in porous media for geological storage"
- Thursday, March 20: No Colloquium
- Thursday, March 27: Muhammad Osama Ishtiak, University of Toronto, "Perfluoroalkane Cross-sections: Insights from Density Functional Theory"
- Thursday, April 3: Spring Break, No Colloquium
- Thursday, April 10: Dr. Negin Forouzesh, CSULA, "Physics-guided Machine Learning for Drug Discovery"
- Thursday, April 17:
- Thursday, April 24:
- Thursday, May 1:
Thursday, May 8:
End of Spring 2025 Semester