1. 基于表示学习的图神经网络模型预测 化合物⁃蛋白质相互作用.
- Author
-
章广能, 张育芳, and 张 宝
- Subjects
- *
ARTIFICIAL neural networks , *GRAPH neural networks , *DRUG discovery , *DATABASES , *MACHINE learning - Abstract
The identification of compound-protein interactions is crucial for drug discovery, target identification, network pharmacology, and elucidation of protein function. In this paper, we develop a representation learning based graph neural network model for predicting compound-protein interactions. Firstly, Word2vec representation learning method is used to extract features of compounds and proteins automatically. Then the features are input to construct a graph neural network prediction model. Compared with traditional machine learning methods and previous advanced methods, this model shows better results in AUC, accuracy and other model evaluation indicators. Predict the probability of all unknown compound-protein interactions in the Binding-DB database, with four of the top five compound-protein interactions with the highest prediction score confirmed by external evidence. The robustness and effectiveness of the model are further proved. This model can fully utilize aggregated neighbor information, node features, and adaptively capture the topological structure of the compound protein space, thereby achieving high model accuracy. The results of this study provide a new idea and method for the study of compound-protein interaction identification. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF