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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 Dorrestein,Viswa Colluru,Thomas Butler, Marvin S. Yu

biorxiv(2024)

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