Method, system, and device for calculating binding free energy of proteins and drugs, and medium

The invention discloses a method, system, and device for calculating binding free energy of proteins and drugs, and a medium. The method includes the steps: constructing a function of the binding freeenergy of proteins and drugs, wherein the function of the binding free energy of the proteins and the drugs is a relationship between the binding free energy of the proteins and the drugs and an electrostatic item, a polar solvation energy item, a van der Waals item, a nonpolar solvation energy item and interaction entropy; collecting each energy item of each protein and each drug complex in a training set, and performing multivariate linear fitting on the function of the binding free energy of proteins and drugs by using each energy item of each protein and each drug complex in the trainingset and the experimental value of each protein and each drug to obtain a function of the binding free energy of the proteins and the drugs; and inputting each energy item of the proteins to be testedand the drug complex into t