Phenotypic AI-based design of cell-specific small molecule cytotoxics
Gema Rojas-Granado, Marta Sánchez‐Soto, Jesús Calahorra, María Caballero, Israel Ramos, Martino Bertoni, Patrick Aloy
This paper designs cell-specific small molecule cytotoxics using AI, combining screening, machine learning, and reinforcement learning, resulting in validated compounds with improved hit discovery rates.
Communications Chemistry · May 20, 2026Peer-reviewedBioinformatics