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<p>Computational approaches such as genome and metabolome mining are becoming essential to
natural products (NP) research. Consequently, demands for automated NP classification system
for massive data are increasing. The semantic ontology of NPs classifies molecules based on
the taxonomy of the producing organism, the nature of the biosynthetic pathway, their
biological properties, as well as the presence of chemical substructures. Thus, a holistic and
automatic NP classification framework could have considerable value to comprehensively
navigate the relatedness of NPs. Here, we introduce NPClassifier, the first deep-learning tool
for the automated structural classification of NPs. We expect that NPClassifier will accelerate
NP discovery by facilitating and enabling large-scale genome and metabolome mining efforts
and linking of NP structures to their underlying bioactivity.
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NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products
