A drug target relationship prediction method based on drug substructure and molecular character description information

Abstract

The invention discloses a drug target relation prediction method based on a drug substructure and molecule character description information. Drug substructure information, molecule character description information and known drug target relations are obtained through a database; similarity matrixes among drugs are independently established according to the drug substructure information, the molecule character description information and the known drug target relations; the various established similarity matrixes are integrated into a final drug similarity matrix according to a weight set; and the drug target relations are predicted based on the feature that targets of the similar drug targets are also similar. According to the method, the similarities are established only according to the drug molecule character description information and the substructure information independent of information such as the sequences of the targets, the target relation prediction can be carried out on new drug compounds, and massive manpower and material resources consumed by biochemistry experiments are avoided. An experiment result shows that according to the method, the drug target relations of can be predicted accurately.

Description

technical field [0001] The invention belongs to the field of systems biology and relates to a drug target relationship prediction method based on drug substructure and molecular character description information. Background technique [0002] Currently, drug targets refer to biomacromolecules that have pharmacological functions in the body and can be acted on by drugs, such as certain proteins and nucleic acids, and those genes that encode target proteins are also called target genes. Determining the target molecules related to specific diseases is the basis of modern new drug development, so the identification of drug-target interactions has become an important basic process of drug development. Although bioassays can be used to identify drug-target interactions, their experimental methods are very expensive, time-consuming, and challenging for current drug development. Therefore, with the development of computing technology, different computing models have emerged to pred...

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Problems solved by technology

[0012] Although the above-mentioned methods have been successfully applied to the existing drug-target association prediction and drug redirection work, the method provided by them has the disadvantage that it cannot predict the target association relationship of new compound entities, or can predict the new compound entity. Compounds are used for target relationship prediction, but more drug information needs to be integrated to calculate better prediction results, which is very important for drug development and further research

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