Publication date: Jul 10, 2023
Rudnicks lab tested them and found that 13 inhibited SERT. The team then held virtual-reality-guided docking parties, to help Singh prioritize five molecules for optimization. One round of docking whittled the virtual library from 200 million to just 49 molecules, 36 of which could be synthesized. It has bad side effects, and its not approved for use in the U. S., said Brian Shoichet, Ph. D., co-senior author and professor in the UCSF School of Pharmacy.