Prediction method for interaction strength between target protein molecules and drug molecules

The method for predicting the interaction strength between the target protein molecule and the drug molecule comprises the following steps: acquiring a compound of the target protein molecule to be predicted and the drug molecule; performing graph construction processing on the compound to obtain a target molecular graph; inputting the target molecule graph into a pre-trained graph neural network to obtain an interaction intensity predicted value between the target protein molecule and the drug molecule; wherein the graph neural network comprises a self-attention mechanism graph network of edges. According to the method, the information on the target molecular graph of the compound is updated by using the self-attention mechanism graph network of the edges, so that the accuracy of predicting the interaction strength between two molecules by the graph neural network is improved. 本发明所提供的靶点蛋白分子与药物分子之间相互作用强度的预测方法，包括：获取待预测的目标靶点蛋白分子与药物分子的复合物；对所述复合物进行图构建处理，得到目标分子图；将所述目标分子图输入预先训练的图神经网络，得到所述目标靶点蛋白分子与所述药物分子之间的相互作用强度预测值