SS-GNN: A Simple-Structured Graph Neural Network for Affinity Prediction.

ABSTRACT: Efficient and effective drug-target binding affinity (DTBA) prediction is a challenging task due to the limited computational resources in practical applications and is a crucial basis for drug screening. Inspired by the good representation ability of graph neural networks (GNNs), we propose a simple-structured GNN model named SS-GNN to accurately predict DTBA. By constructing a single undirected graph based on a distance threshold to represent protein-ligand interactions, the scale of the graph data is greatly reduced. Moreover, ignoring covalent bonds in the protein further reduces the computational cost of the model. The graph neural network-multilayer perceptron (GNN-MLP) module takes the latent feature extraction of atoms and edges in the graph as two mutually independent processes. W

SUBMITTER: Zhang S 

PROVIDER: S-EPMC10308598 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature