End-to-End AI-Driven Design of a First-in-Class PKMYT1 PROTAC Using Chemistry42

This white paper documents the application of Chemistry42 for designing ISM2286, a first-in-class PKMYT1 PROTAC degrader. The work showcases an end-to-end AI-driven molecular design workflow that integrates generative models, binding affinity prediction, kinase selectivity screening, and ADMET optimization across three development phases.