The invention discloses an integrated
model method for predicting
protein allosteric sites based on
transfer entropy and energy contusion resistance, and belongs to the technical field of
protein functional site prediction. Firstly, an allosteric
protein data set is collected and arranged, and a
training set and an independent
test set are constructed. The method comprises the following four steps: 1, marking normal sites and allosteric sites verified by experiments according to information of a protein allosteric
database; 2, extracting the sequence, the structure, the
network topology, the dynamics and the energy blocking characteristic of the protein; 3, integrating feature information of neighbor residues by adopting a spatial neighborhood
feature aggregation method, then performing
oversampling processing to balance sample categories, and obtaining an optimal feature subset through
feature selection; and 4, integrating a plurality of basic models, and realizing prediction of the protein allosteric sites in a soft voting mode. In the aspect of
feature extraction, the
transfer entropy is introduced for the first time to explore the
information transfer relationship between a predicted site and a normal site, and meanwhile, the energy blocking feature is introduced to improve the ability of the model to identify high-blocking residues of which the
local structure change can cause significant change of the overall energy of the protein; the high-inhibition residues are often closely related to a protein allosteric effect. Besides, the invention provides a spatial neighborhood
feature aggregation method, and the spatial neighborhood
feature aggregation method is applied to a protein allosteric site prediction task, so that the capturing capability of the model on spatial neighborhood residue feature information is effectively enhanced; the SVM-SMOTE
oversampling method is adopted to solve the problem of unbalanced sample types.