Lead Identification & Optimization topic: From billions to dozens: Redefining hit identification through generative AI
28 Apr 2026
Target Selection & Mechanisms of Action
- How can generative models compress traditional screening funnels from billions of candidates to dozens while maintaining or improving hit rates?
- If AI can generate molecules that already satisfy many developability constraints, should early discovery success still be judged primarily by binding affinity?
- How should discovery teams balance computational prediction confidence with experimental validation when models claim drug-like properties without optimization?Where do current AI models still require traditional lead optimization, and what capabilities would make computational-first discovery truly end-to-end?
