Performing protein fold recognition by exploiting a stack convolutional neural network with the attention mechanism.

Protein fold recognition is a critical step in protein structure and function prediction, and aims to ascertain the most likely fold type of the query protein. As a typical pattern recognition problem, designing a powerful feature extractor and metric function to extract relevant and representative fold-specific features from protein sequences is the key to improving protein fold recognition. In this study, we propose an effective sequence-based approach, called RattnetFold, to identify protein fold types. The basic concept of RattnetFold is to employ a stack convolutional neural network with the attention mechanism that acts as a feature extractor to extract fold-specific features from protein residue-residue contact maps. Moreover, based on the fold-specific features, we leverage metric learning to project fold-specific features into a subspace where similar proteins are closer together and name this approach RattnetFoldPro. Benchmarking experiments illustrate that RattnetFold and RattnetFoldPro enable the convolutional neural networks to efficiently learn the underlying subtle patterns in residue-residue contact maps, thereby improving the performance of protein fold recognition. An online web server of RattnetFold and the benchmark datasets are freely available at http://csbio.njust.edu.cn/bioinf/rattnetfold/.