AI for Drug Design

AlphaFold-3 and generative chemistry have moved AI from hype to working pipelines with multiple AI-designed candidates in clinical trials. The session covers AlphaFold-3 in drug design (target prediction, binding-site, complex modelling), generative chemistry platforms (Insilico, Recursion, Isomorphic Labs portfolios), de novo enzyme design via foundation models, ADMET prediction models replacing in vitro panels, single-cell foundation models (Geneformer, scGPT) and clinical applications, and the first AI-designed drugs to reach IND. Discussion addresses quantum-computing applications, the regulatory framework for AI-discovered drugs, the IP landscape for AI-generated structures, and benchmarking real-world performance.