Identification of Molecular Compounds Targeting Bacterial Propionate Metabolism with Topological Machine Learning
Astrit Tola, Shan Aziz, Dannie Zhabilov, Duane David Winkler, Mehmet Candas, Baris Coskunuzer
This paper uses topological machine learning to identify 15 compounds that inhibit methylcitrate dehydratase, a key enzyme in bacterial propionate metabolism, and validates their interactions through molecular docking.
Journal of Molecular Graphics and Modelling · Jan 15, 2026Peer-reviewedMicrobiology