Estimating protein complex model accuracy based on ultrafast shape recognition and deep learning in CASP15.

This article reports and analyzes the results of protein complex model accuracy estimation by our methods (DeepUMQA3 and GraphGPSM) in the 15th Critical Assessment of techniques for protein Structure Prediction (CASP15). The new deep learning-based multimeric complex model accuracy estimation methods are proposed based on the ensemble of three-level features coupling with deep residual/graph neural networks. For the input multimeric complex model, we describe it from three levels: overall complex features, intra-monomer features, and inter-monomer features. We designed an overall ultrafast shape recognition (USR) to characterize the relationship between local residues and the overall complex topology, and an inter-monomer USR to characterize the relationship between the residues of one monomer and the topology of other monomers. DeepUMQA3 (Group name: GuijunLab-RocketX) ranked first in the interface residue accuracy estimation of CASP15. The Pearson correlation between the interface residue Local Distance Difference Test (lDDT) predicted by DeepUMQA3 and the real lDDT is 0.570, the only method that exceeds 0.5. Among the top 5 methods, DeepUMQA3 achieved the highest Pearson correlation of lDDT on 25 out of 39 targets. GraphGPSM (Group name: GuijunLab-PAthreader) has TM-score Pearson correlations greater than 0.9 on 14 targets, showing a good ability to estimate the overall fold accuracy. The DeepUMQA3 server is available at http://zhanglab-bioinf.com/DeepUMQA/ and the GraphGPSM server is available at http://zhanglab-bioinf.com/GraphGPSM/.