A
target protein drug binding prediction method based on meta learning and subgraph matching, by constructing
protein structure,
drug small molecule structure and its
binding energy value, the meta learning training task is established according to
protein grouping, that is, as the main model of the meta model; the sub model and its
loss function for the
protein prediction task are obtained after
fine tuning of the meta model; then the task self-adaptive self-
attention model is established to balance the optimization contribution of the sub model of each protein prediction task to the meta model, the weighted average is used for the
loss function of the sub model of each protein prediction task to obtain the meta model
loss function; then the meta model loss function is used to calculate the gradient, the meta
model parameters are updated and optimized based on the preset learning rate, and after the training is completed, the trained meta model is used for
fine tuning of the
test set of new protein samples, the prediction sub model of the new protein is obtained, the sub model is used for prediction of the protein
test set, and the
evaluation result is obtained. The training method combining meta learning and subgraph matching can effectively avoid shortcut learning, enhance the generalization effect, and also solve the problem that the previous prediction model is difficult to predict the newly discovered protein.