The invention provides a
drug target prediction method for keeping consistency of chemical properties and functions of a
drug and a
system thereof, and belongs to the technical field of computer-aided
drug research and development, and the method comprises the steps: obtaining a chemical
fingerprint of a to-be-predicted drug; using the trained
feature selection model to process the chemical
fingerprint of the drug to obtain an interaction scoring matrix of the drug and the target; and taking the corresponding target with the highest
score as the action target of the drug based on the interaction
score matrix of the drug and the target. According to the invention, chemical properties and clinical functions of drugs are considered at the same time, and possible targets of the drugs are predicted; the
feature vector of the drug is projected to a
protein space and then projected to a
disease space, a drug-target interaction prediction task is changed into a multi-
label task from a traditional single-
label classification task, and a complex repulsion relationship between the drug and
protein is considered; by keeping the consistency of the chemical similarity and the
functional similarity of the
medicine, the consistency of the
chemical property, the
molecular mechanism and the clinical function of the
medicine is kept.