Prediction of drug protein interactions based on variable scale characteristic pyramid convolution network.

Motivation: In the process of drug screening, it is significant to improve the accuracy of drug-target binding affinity prediction. A multilayer convolutional neural network is one of the most popular existing methods for predicting affinity based on deep learning. It uses multiple convolution layers to extract features from the simplified molecular input system (SMILES) strings of the compounds and amino acid sequences of proteins and then performs affinity prediction analysis. However, the semantic information contained in low-level features can gradually be lost due to the increasing network depth, which affects the prediction performance.

Result: We propose a novel method called the Pyramid Network Convolution Drug-Target Binding Affinity (PCNN-DTA) method for drug-target binding affinity prediction. The PCNN-DTA method, which is based on a feature pyramid network (FPN), fuses the features extracted from each layer of a multilayer convolution network to retain more low-level feature information, thus improving the prediction accuracy. PCNN-DTA is compared with other typical algorithms on three benchmark datasets, namely, the KIBA, Davis, and Binding DB datasets. Experimental results show that the PCNN-DTA method is superior to existing regression prediction methods using convolutional neural networks, which further demonstrates its effectiveness.