iEdgeDTA: integrated edge information and 1D graph convolutional neural networks for binding affinity prediction.

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Abstract

Artificial intelligence has become more prevalent in broad fields, including drug discovery, in which the process is costly and time-consuming when conducted through wet experiments. As a result, drug repurposing, which tries to utilize approved and low-risk drugs for a new purpose, becomes more attractive. However, screening candidates from many drugs for specific protein targets is still expensive and tedious. This study aims to leverage computational resources to aid drug discovery by utilizing drug-protein interaction data and estimating their interaction strength, so-called binding affinity. Our estimation approach addresses multiple challenges encountered in the field. First, we employed a graph-based deep learning technique to overcome the limitations of drug compounds represented in string format by incorporating background knowledge of node and edge information as separate multi-dimensional features. Second, we tackled the complexities associated with extracting the representation and structure of proteins by utilizing a pre-trained model for feature extraction. Also, we employed graph operations over the 1D representation of a protein sequence to overcome the fixed-length problem typically encountered in language model tasks. In addition, we conducted a comparative analysis with a baseline model that creates a protein graph from a contact map prediction model, giving valuable insights into the performance and effectiveness of our proposed method. We evaluated the performance of our model using the same benchmark datasets with a variety of matrices as other previous work, and the results show that our model achieved the best prediction results while requiring no contact map information compared to other graph-based methods.This journal is © The Royal Society of Chemistry.