Prediction of drug–target affinity by constructing both molecule and protein graphs.

Human activity recognition (HAR) aims to recognize activities from a series of observations on the actions of subjects and the environmental conditions. The vision-based HAR research is the basis of many applications including video surveillance, health care, and human-computer interaction (HCI). This review highlights the advances of state-of-the-art activity recognition approaches, especially for the activity representation and classification methods. For the representation methods, we sort out a chronological research trajectory from global representations to local representations, and recent depth-based representations. For the classification methods, we conform to the categorization of template-based methods, discriminative models, and generative models and review several prevalent methods. Next, representative and available datasets are introduced. Aiming to provide an overview of those methods and a convenient way of comparing them, we classify existing literatures with a detailed taxonomy including representation and classification methods, as well as the datasets they used. Finally, we investigate the directions for future research.

Background: Affinity prediction between molecule and protein is an important step of virtual screening, which is usually called drug-target affinity (DTA) prediction. Its accuracy directly influences the progress of drug development. Sequence-based drug-target affinity prediction can predict the affinity according to protein sequence, which is fast and can be applied to large datasets. However, due to the lack of protein structure information, the accuracy needs to be improved. Results: The proposed model which is called WGNN-DTA can be competent in drug-target affinity (DTA) and compound-protein interaction (CPI) prediction tasks. Various experiments are designed to verify the performance of the proposed method in different scenarios, which proves that WGNN-DTA has the advantages of simplicity and high accuracy. Moreover, because it does not need complex steps such as multiple sequence alignment (MSA), it has fast execution speed, and can be suitable for the screening of large databases. Conclusion: We construct protein and molecular graphs through sequence and SMILES that can effectively reflect their structures. To utilize the detail contact information of protein, graph neural network is used to extract features and predict the binding affinity based on the graphs, which is called weighted graph neural networks drug-target affinity predictor (WGNN-DTA). The proposed method has the advantages of simplicity and high accuracy.

The prediction of drug–target affinity (DTA) is a crucial step for drug screening and discovery. In this study, a new graph-based prediction model named SAG-DTA (self-attention graph drug–target affinity) was implemented. Unlike previous graph-based methods, the proposed model utilized self-attention mechanisms on the drug molecular graph to obtain effective representations of drugs for DTA prediction. Features of each atom node in the molecular graph were weighted using an attention score before being aggregated as molecule representation. Various self-attention scoring methods were compared in this study. In addition, two pooing architectures, namely, global and hierarchical architectures, were presented and evaluated on benchmark datasets. Results of comparative experiments on both regression and binary classification tasks showed that SAG-DTA was superior to previous sequence-based or other graph-based methods and exhibited good generalization ability.