8:00 am Check In & Networking Coffee
09:00 – 12:00 | Workshop A
Turbocharging Computational Methods for Rational Design, Discovery & Property Prediction of Molecular Glues
Synopsis
Diving into the Molecular Dynamics of Protein Complexes & PPIs to Identify Potential Molecular Glues
- Addressing the flexibility of the protein-protein interface to identify binding pockets for molecular glues
- Characterizing ternary complexes with specificity of molecular glue hits
- How to use molecular dynamic simulations and ensemble docking for molecular glue virtual screening
This is a chance to explore the different applications of computational modeling, AI and machine learning in the rational design and discovery of molecular glues. Discover the range of computational methods employed to evaluate which proteins are likely to interact, the structural changes when a small molecules induces the interaction between a ligases and POI, and virtual screening using AI with the aim of rationally designing molecular glues that bind to 2 dynamic systems and induced a productive PPI.
1:00 – 16:00 | Workshop B
Driving Forward Lead Optimization of Molecular Glues with Enhanced Potency for Better Degraders
Synopsis
Once the glue hit has been identified, the lead optimization of the selected small molecule is required for the development of an active drug. The improvements needed for potential glues to be more specific for their target ligase and protein of interest will be discussed here:
- What are the differences and similarities for optimizing a target-first and molecule-first glue identification approaches to develop effective degraders?
- How can we enhance binding for glues and E3 ligases to have greater induced PPI?
- Do all molecular glues require optimization in the same way for ligases?