Advancing Anticancer Drug Discovery: Leveraging Metabolomics and Machine Learning for Mode of Action Prediction by Pattern Recognition (Adv. Sci. 47/2024)

Abstract

Advancing Anticancer Drug Discovery

In article number 2404085, Ludger A. Wessjohann, Gerd U. Balcke, and co-workers address the challenge of identifying the mode of action (MoA) of anti-cancer drugs by integrating metabolomics and machine learning. Analyzing 38 drugs in prostate cancer cells, the authors accurately predicted MoAs, including for novel compounds like natural products. The approach reveals intracellular mechanisms, is transferable across cancer types and offers new opportunities for optimizing combinatorial drug therapies.