ID4Gibbs: Effective and Accurate Computational Chemistry Platform for Small Molecule Drug Discovery

Dr. Junjie Zou leads a team that develops and applies computational chemistry based technologies for small molecule drug discovery in XtalPi. Prior to joining XtalPi, he recieved his Ph.D in chemistry from Stony Brook University with background in computational chemistry. His research is focused on methods development and application for affinity prediction and virtual screening using combined computational chemistry and AI methods.

Computational chemisrty has been applied on small molecule drug discovery for long time. It accelerate PCC identification by predicting ligand-target complex structures used for structure-based drug design and by prioritizing compounds for purchasing and synthesis based on predicted affinities. However, there are still unmet needs that have not been addressed by commercial and open-source/academic software. To answer these needs, XtalPi developed ID4Gibbs platform which features high accuracy, efficiency and scalability as well as full freedom-to-operate. The platform has been validated and seasoned with XtalPi's internal and collaborative projects to ensure it meets the standards for real-world drug discovery.