Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets
Connor Chain, Soodabeh Ghaffari, Syrine Belakaria, Joseph P. Sheehan, I. Irani, Chi-Yun Wu, Han Kim, Barbara Elizabeth Engelhardt, Zemer Gitai
This paper develops a machine learning pipeline to discover novel antibacterial compounds with distinct mechanisms of action, finding that training data bias limits the discovery of mechanistically novel antibiotics.
bioRxiv · Jun 11, 2026 · PreprintBioinformatics