Evolving role of AI in navigating the transition from Hit Identification to Lead Optimization
17 Sep 2025
Lead Generation & Optimization
- Evolution of AI Model Utility: How predictive performance and data relevance shift from broad hit discovery to focused lead optimization, especially as chemical space narrows.
- Supporting Medicinal Chemistry Decision-Making: Best practices to integrate AI-driven insights (e.g., predictive ADME models) into iterative design cycles, despite limited data on novel chemical series.
- Balancing Generative and Predictive Approaches: Strategies to explore uncharted chemical diversity while leveraging known structure–activity relationships to reduce risk.
- Mitigating Chemical Novelty Challenges: Approaches to manage the trade-off between innovation and confidence in model predictions during candidate selection.
Industry Expert
