MS2Prop: A machine learning model that directly generates de novo predictions of drug-likeness of natural products from unannotated MS/MS spectra
Gennady Voronov, Rose Lightheart, Abe Frandsen, Brian Bargh, Sarah E. Haynes, Elizabeth Spencer, Katherine E. Schoenhardt, Christina Davidson, Andre Schaum, Venkat R. Macherla, Erik DeBloois, David Healey, Tobias Kind, Pieter C. Dorrestein, Viswa Colluru, , Marvin S. Yu
MS2Prop predicts drug-likeness of natural products from unannotated MS/MS spectra without requiring chemical structure annotation.
bioRxiv · Oct 9, 2022 · PreprintBioinformatics