Prediction of bitterant and sweetener using structure-taste relationship models based on an artificial neural network.

Identifying the taste characteristics of molecules is essential for the expansion of their application in health foods and drugs. It is time-consuming and consumable to identify the taste characteristics of a large number of compounds through experiments. To date, computational methods have become an important technique for identifying molecular taste. In this work, bitterant/non-bitterant, sweetener/non-sweetener, and bitterant/sweetener are predicted using three structure-taste relationship models based on the convolutional neural networks (CNN), multi-layer perceptron (MLP)-Descriptor, and MLP-Fingerprint. The results showed that all three models have unique characteristics in the prediction of bitterant/non-bitterant, sweetener/non-sweetener, and bitterant/sweetener. For the prediction of bitterant/non-bitterant, sweetener/non-sweetener, and bitterant/sweetener, the MLP-Fingerprint model exhibited a higher predictive AUC value (0.94, 0.94 and 0.95) than the MLP-Descriptor model (0.94, 0.84 and 0.87) and the CNN model (0.88, 0.90 and 0.91) by external validation, respectively. The MLP-Descriptor model showed a distinct structure-taste relationship of the studied molecules, which helps to understand the key properties associated with bitterants and sweeteners. The CNN model requires only a simple 2D chemical map as input to automate feature extraction for favorable prediction. The obtained models achieved accurate predictions of bitterant/non-bitterant, sweetener/non-sweetener and bitterant and sweetener, providing vital references for the identification of bioactive molecules and toxic substances.