DeepRT: Predicting compounds presence in pathway modules and classifying into module classes using deep neural networks based on molecular properties.

Metabolic pathways play a crucial role in understanding the biochemistry of organisms. In metabolic pathways, modules refer to clusters of interconnected reactions or sub-networks representing specific functional units or biological processes within the overall pathway. In pathway modules, compounds are major elements and refer to the various molecules that participate in the biochemical reactions within the pathway modules. These molecules can include substrates, intermediates and final products. Determining the presence relation of compounds and pathway modules is essential for synthesizing new molecules and predicting hidden reactions. To date, several computational methods have been proposed to address this problem. However, all methods only predict the metabolic pathways and their types, not the pathway modules. To address this issue, we proposed a novel deep learning model, DeepRT that integrates message passing neural networks (MPNNs) and transformer encoder. This combination allows DeepRT to effectively extract global and local structure information from the molecular graph. The model is designed to perform two tasks: first, determining the present relation of the compound with the pathway module, and second, predicting the relation of query compound and module classes. The proposed DeepRT model evaluated on a dataset comprising compounds and pathway modules, and it outperforms existing approaches.