In silico PROTACs design

In my previous post https://openlabnotebooks.org/protein-protein-docking-for-protac-discovery/ I showed that HADDOCK was the best protein-protein docking tool among those I tested to predict how E3 ligases interact with their protein substrates. Here, I ask whether docking virtual libraries of PROTAC candidates to these E3 ligase – substrate protein interfaces can be used to predict which PROTACs are active. Read More …

As explained in my previous post [https://openlabnotebooks.org/2714-2/], my goal is to test whether structure-based approaches can guide the design of PROTACs. As a first step, I am evaluating whether protein-protein docking tools can accurately predict the interface between an E3 ligase and its target, a question recently explore by Drummond and Williams.1 This step is Read More …

Proteolysis Targeting Chimeras (PROTACs) are small molecules that induce the degradation of their target and have shown considerable promise as a novel therapeutic modality.1-3 PROTACs are heterobifunctional compounds containing one chemical moiety that binds to the target protein of interest and a chemical handle that binds to an E3 ubiquitin ligase (Figure 1). Recruitment of Read More …