Accelerating Macrocyclic Lead Optimization: Integrating Computational Approaches with Structural Data

• Applying a fast, template-free approach to macrocycle conformational search to increase lead optimization efficiency by 5-10X
• Using structural data to constrain the conformational search and identify bioactive conformations
• Modelling ligand strain accurately to reveal how small structural modifications can drive large changes in binding affinity

Speakers:

Kyle Kroeck

Principal Scientist

Optibrium