New Deep Learning Methods for Protein Loop Modeling

Computational protein structure prediction is a long-standing challenge in bioinformatics. In the process of predicting protein 3D structures, it is common that parts of an experimental structure are missing or parts of a predicted structure need to be remodeled. The process of predicting local protein structures of particular regions is called loop modeling. In this paper, five new loop modeling methods based on machine learning techniques, called NearLooper, ConLooper, ResLooper, HyLooper1, and HyLooper2 are proposed. NearLooper is based on the nearest neighbor technique. ConLooper applies deep convolutional neural networks to predict ${\mathrm{C}}_{{{\alpha }}}$Cα atoms distance matrix as an orientation-independent representation of protein structure. ResLooper uses residual neural networks instead of deep convolutional neural networks. HyLooper1 combines the results of NearLooper and ConLooper while HyLooper2 combines NearLooper and ResLooper. Three commonly used benchmarks for loop modeling are used to compare the performance between these methods and existing state-of-the-art methods. The experiment results show promising performance in which our best method improves existing state-of-the-art methods by 28 and 54 percent of average RMSD on two datasets while being comparable on the other one.