Vinav Shah (VI), Elbert Ho (VI), Arjun Subramanian (V), Albert Wu (V), Eric Chen (IV), Derek Peng (IV)
Project Summary
SmartHeart is a computational drug discovery independent research team using artificial intelligence methods to develop novel small molecule drugs. Computational drug discovery provides a promising approach to drug discovery, significantly less time intensive than conventional pharmacological and cheminformatics approaches. Our group targets CETP (Cholesterol Ester Transfer Protein), which contributes to atherosclerosis, a disease caused by plaque buildup along arteries. The protein converts healthy HDL cholesterol into unhealthy LDL cholesterol, a major contributor to heart disease. We use autoencoders to represent drug molecules as latent vectors and run diffusion models on the latent vectors to generate new drugs. We also perform molecular docking simulations and predict pIC50, identifying promising candidate drugs yielded from the diffusion process.
Project Goals
- Generate viable CETP inhibitors using the diffusion model
- Develop an algorithm to measure drug efficacy using IC50
- Use molecular docking simulations to identify best drug candidates
Faculty Advisor
Dr. Jolly
SmartHeart is advised by Dr. Marie-Pierre Jolly, an accomplished researcher with over 14,000 citations and 170 research publications/patents. After completing her doctorate in computer science, she worked at the Siemens corporation as a Senior R&D expert. Dr. Jolly's expertise is on the intersection of medicine and computer science, and at Pingry, she teaches upper-level computer science, previously having taught classes focused on artificial intelligence.
