Integrating Next-Generation Structure Prediction Models to Improve Molecular Design Decisions & Increase Confidence in Experimental Success
9:30 am - Thursday 14th January 2027
- Implement AlphaFold3, Boltz2, Chai, and Atheris for protein-ligand complex prediction, understanding when predictions are reliable versus when experimental validation is essential and navigating the landscape of available models
- Learn how to integrate predictions from evolutionary models, atomic foundational models, and FEP-based approaches, selecting the right tool for your specific application and avoiding naive implementation that wastes resources
- Understand the current limitations of AI-designed molecules and realistic timelines to first AI-derived drugs, managing leadership expectations while capitalising on genuine opportunities and addressing the critical data gap
