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- W3177061053 abstract "Natural products (NPs) represent one of the most important resources for discovering new drugs. Here we asked whether NP origin can be assigned from their molecular structure in a subset of 60,171 NPs in the recently reported Collection of Open Natural Products (COCONUT) database assigned to plants, fungi, or bacteria. Visualizing this subset in an interactive tree-map (TMAP) calculated using MAP4 (MinHashed atom pair fingerprint) clustered NPs according to their assigned origin (https://tm.gdb.tools/map4/coconut_tmap/), and a support vector machine (SVM) trained with MAP4 correctly assigned the origin for 94% of plant, 89% of fungal, and 89% of bacterial NPs in this subset. An online tool based on an SVM trained with the entire subset correctly assigned the origin of further NPs with similar performance (https://np-svm-map4.gdb.tools/). Origin information might be useful when searching for biosynthetic genes of NPs isolated from plants but produced by endophytic microorganisms." @default.
- W3177061053 created "2021-07-05" @default.
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- W3177061053 date "2021-06-25" @default.
- W3177061053 modified "2023-09-29" @default.
- W3177061053 title "Classifying Natural Products from Plants, Fungi or Bacteria in the COCONUT Database" @default.
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- W3177061053 doi "https://doi.org/10.33774/chemrxiv-2021-gxjgc" @default.
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