AI in Drug Discovery

AlphaFold-3 and generative chemistry have moved AI from hype to working drug pipelines with multiple AI-designed candidates reaching clinical trials. The session covers protein structure and complex prediction (AlphaFold-3, RoseTTAFold All-Atom), generative chemistry platforms (Insilico, Recursion, Isomorphic Labs), ADMET prediction models replacing in vitro panels, foundation models for single-cell biology (Geneformer, scGPT), and the first AI-designed drugs to file IND. Discussion addresses quantum computing in molecular simulation, the regulatory framework for AI-discovered drugs, intellectual property considerations around AI-generated structures, and benchmarking real-world performance of AI platforms against traditional medicinal chemistry.