Prediction of protein–protein interaction using graph neural networks

Abstract

AbstractProteins are the essential biological macromolecules required to perform nearly all biological processes, and cellular functions. Proteins rarely carry out their tasks in isolation but interact with other proteins (known as protein–protein interaction) present in their surroundings to complete biological activities. The knowledge of protein–protein interactions (PPIs) unravels the cellular behavior and its functionality. The computational methods automate the prediction of PPI and are less expensive than experimental methods in terms of resources and time. So far, most of the works on PPI have mainly focused on sequence information. Here, we use graph convolutional network (GCN) and graph attention network (GAT) to predict the interaction between proteins by utilizing protein’s structural information and sequence features. We build the graphs of proteins from their PDB files, which contain 3D coordinates of atoms. The protein graph represents the amino acid network, also known as residue contact network, where each node is a residue. Two nodes are connected if they have a pair of atoms (one from each node) within the threshold distance. To extract the node/residue features, we use the protein language model. The input to the language model is the protein sequence, and the output is the feature vector for each amino acid of the underlying sequence. We validate the predictive capability of the proposed graph-based approach on two PPI datasets: Human andS. cerevisiae. Obtained results demonstrate the effectiveness of the proposed approach as it outperforms the previous leading methods. The source code for training and data to train the model are available athttps://github.com/JhaKanchan15/PPI_GNN.git.