DNSS2: Improved ab initio protein secondary structure prediction using advanced deep learning architectures

Abstract

Accurate prediction of protein secondary structure (alpha-helix, beta-strand and coil) is a crucial step for protein inter-residue contact prediction and ab initio tertiary structure prediction. In a previous study, we developed a deep belief network-based protein secondary structure method (DNSS1) and successfully advanced the prediction accuracy beyond 80%. In this work, we developed multiple advanced deep learning architectures (DNSS2) to further improve secondary structure prediction. The major improvements over the DNSS1 method include (a) designing and integrating six advanced one-dimensional deep convolutional/recurrent/residual/memory/fractal/inception networks to predict 3-state and 8-state secondary structure, and (b) using more sensitive profile features inferred from Hidden Markov model (HMM) and multiple sequence alignment (MSA). Most of the deep learning architectures are novel for protein secondary structure prediction. DNSS2 was systematically benchmarked on independent test data sets with eight state-of-art tools and consistently ranked as one of the best methods. Particularly, DNSS2 was tested on the protein targets of 2018 CASP13 experiment and achieved the Q3 score of 81.62%, SOV score of 72.19%, and Q8 score of 73.28%. DNSS2 is freely available at: https://github.com/multicom-toolbox/DNSS2.