Abstract

Introduction: Drug development is a challenging and costly process, yet it plays a crucial role in improving healthcare outcomes. Drug development requires extensive research and testing to meet the demands for economic efficiency, cures, and pain relief.

Methods: Drug development is a vital research area that necessitates innovation and collaboration to achieve significant breakthroughs. Computer-aided drug design provides a promising avenue for drug discovery and development by reducing costs and improving the efficiency of drug design and testing.

Results: In this study, a novel model, namely LSTM-SAGDTA, capable of accurately predicting drug-target binding affinity, was developed. We employed SeqVec for characterizing the protein and utilized the graph neural networks to capture information on drug molecules. By introducing self-attentive graph pooling, the model achieved greater accuracy and efficiency in predicting drug-target binding affinity.

Conclusion: Moreover, LSTM-SAGDTA obtained superior accuracy over current state-of-the-art methods only by using less training time. The results of experiments suggest that this method represents a highprecision solution for the DTA predictor.

Keywords: LSTM-SAGDTA, high-throughput screening, graph attention networks, binding affinity, state-of-the-art methods, DTA predictor.