The invention discloses a 
drug molecule 
screening method and 
system. The method comprises the steps of: collecting 
drug molecule data related to a specific 
disease, carrying out the preprocessing of the data, and calculating an encoding vector and 
drug physicochemical properties; constructing and training an AI model based on a conditional variation auto-
encoder, combining the encoding vector andthe molecular drug physicochemical property to serve as an input layer of the model, converting the encoding vector into a 
hidden layer encoding vector through an encoding layer of the model, generating a possible drug molecular structure through a decoding layer of the model, and in the model training process, minimizing a 
loss function of the model through a 
gradient descent algorithm, and continuously updating and iterating weight parameters of neural network structures of the encoding layer and the decoding layer; and generating potential drug molecules for curing the specific 
disease according to the trained model of the conditional variation auto-
encoder. According to the 
drug molecule screening method and 
system, the drug physicochemical property data of the compound molecules are also utilized, the drug physicochemical property has great correlation with whether the compound can finally form a drug or not, and the 
druggability of the compound is improved.