Prediction of antioxidant peptides using a quantitative structure−activity relationship predictor (AnOxPP) based on bidirectional long short-term memory neural network and interpretable amino acid descriptors

Antioxidant peptides can protect against free radical-mediated diseases, especially food-derived antioxidant peptides are considered as potential competitors among synthetic antioxidants due to their safety, high activity and abundant sources. However, wet experimental methods can not meet the need for effectively screening and clearly elucidating the structure-activity relationship of antioxidant peptides. Therefore, it is particularly important to build a reliable prediction platform for antioxidant peptides. In this work, we developed a platform, AnOxPP, for prediction of antioxidant peptides using the bidirectional long short-term memory (BiLSTM) neural network. The sequence characteristics of peptides were converted into feature codes based on amino acid descriptors (AADs). Our results showed that the feature conversion ability of the combined-AADs optimized by the forward feature selection method was more accurate than that of the single-AADs. Especially, the model trained by the optimal descriptor SDPZ27 significantly outperformed the existing predictor on two independent test sets (Accuracy = 0.967 and 0.819, respectively). The SDPZ27-based AnOxPP learned four key structure-activity features of antioxidant peptides, with the following importance as steric properties > hydrophobic properties > electronic properties > hydrogen bond contributions. AnOxPP is a valuable tool for screening and design of peptide drugs, and the web-server is accessible at http://www.cqudfbp.net/AnOxPP/index.jsp.