Turbocharging Computational Methods for Rational Design, Discovery & Property Prediction of Molecular Glues
Time: 9:01 am
day: Pre-Conference Day
Details:
Combining Machine Learning & Molecular Dynamics to Predict Protein-Protein Interactions for Molecular Glue Discovery
- How to use ML to find and rank undruggable targets for molecular glues
- Predicting druggable pockets for small molecules to computationally design molecular glues
- Combining ML and molecular dynamics to increase success of glue virtual screens
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 & induced a productive PPI.
