PROTACs, which promote and facilitate the degradation / destruction of target proteins, are a class of ligand which is attracting increasing attention in the world of drug discovery. They work by forming a ternary complex with the target and with an E3 ligase, which then labels the target for degradation by the proteasome. We have developed a number of methods within the MOE (Molecular Operating Environment) software system for modeling ternary complexes, understanding them and using the results to aid rational design of PROTAC compounds. These methods are described here, along with some case studies for validation.

PROTAC-mediated targeted protein degradation: Modeling and screening

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.