High Accuracy Prediction of PROTAC complex structures

A novel method to aid in design of PROTACs was developed by our group and published in JACS!

PROTAC – PROteolysis TArgeting Chimera is a heterobifunctional drug-like molecule that hijacks the Ubiquitin-Proteasome System (UPS) in mammalian cells and catalytically drives the process of ubiquitination of our protein of interest. The ubiquitinated proteins then are recognized and degraded by the native proteasome system of the cell.

In this work, we present a computational modeling approach that drastically reduces the cost of novel PROTAC design, also considering that synthesizing PROTAC molecules is often a challenge. In our publication, we’ve shown that our method is successfully predicting the benchmark datasets based on calculated Weighted Sum Potentials, and is especially precise in deriving preferred linker lengths and linker attachment points.