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Drug target prediction method for keeping consistency of chemical properties and functions of drug and system thereof

A technology of medicinal chemistry and target prediction, applied in molecular design, etc., can solve problems such as drug misuse

Pending Publication Date: 2021-09-03
NANKAI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Ignoring the complex inclusion-exclusion relationship between drugs and proteins, making independent predictions for each drug-target pair may treat mutually exclusive drugs as compatible, which may lead to serious drug errors in subsequent treatments use
Similarly, the prediction of the relationship between drugs and diseases also has the same hidden dangers.

Method used

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  • Drug target prediction method for keeping consistency of chemical properties and functions of drug and system thereof
  • Drug target prediction method for keeping consistency of chemical properties and functions of drug and system thereof
  • Drug target prediction method for keeping consistency of chemical properties and functions of drug and system thereof

Examples

Experimental program
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Effect test

Embodiment 1

[0049] Embodiment 1 of the present invention provides a drug target prediction system that maintains drug chemical properties and functional consistency, the system comprising:

[0050] Obtaining a module for obtaining the chemical fingerprint of the drug to be predicted;

[0051] The calculation module is used to use the trained feature selection model to process the chemical fingerprint of the drug to obtain an interaction score matrix between the drug and the target; the feature selection model regards the target of the drug as a feature of the drug in protein space, The indications of the drug are regarded as the characteristics of the drug in the disease space; among them, the feature selection model considers the similarity between target sequences and the similarity between diseases during training, and uses the chemical fingerprint space (dimension) of different drugs The similarity, the similarity in the target protein space (dimension) and the similarity error in the...

Embodiment 2

[0067] In Example 2, a new drug-target interaction prediction method is proposed, which focuses on maintaining the consistency of drug chemical properties, molecular mechanisms and clinical manifestations.

[0068] Firstly, the data set of drug-target interaction prediction was extracted from several related public databases, and the chemical fingerprint of the drug, the amino acid sequence of the protein, and the drug-target interaction data were integrated by constructing a drug-protein-disease heterogeneous network. and drug indication data.

[0069] Afterwards, in order to consider the correlation of drugs in different spaces, the task of drug-target interaction prediction is considered as a multi-label classification task. Specifically, the target of the drug is regarded as the characteristic of the drug in the protein space, and the indication is regarded as the characteristic of the drug in the disease space. By constructing an autoencoder model based on a deep neural ...

Embodiment 3

[0109] Embodiment 3 of the present invention provides a non-transitory computer-readable storage medium, the non-transitory computer-readable storage medium includes instructions for executing a drug target prediction method that maintains the consistency of drug chemical properties and functions, the method includes :

[0110] Obtain the chemical fingerprint of the drug to be predicted;

[0111]Use the trained feature selection model to process the chemical fingerprint of the drug to obtain the drug-target interaction scoring matrix; the feature selection model regards the drug target as the feature of the drug in the protein space, and the drug indication It is regarded as the characteristics of drugs in the disease space; among them, the feature selection model considers the similarity between target sequences and the similarity between diseases when training, and uses the similarity difference between different drugs in drug space, protein space and disease space The mini...

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Abstract

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.

Description

technical field [0001] The invention relates to the technical field of computer-aided drug research and development, in particular to a method and system for predicting drug targets that maintain the consistency of drug chemical properties and functions. Background technique [0002] Due to the characteristics of time-consuming, laborious, high cost, and high failure rate in the identification of drug-target interactions (DTIs) based on biological experiments, the prediction of possible targets of drugs based on computational methods has become a research hotspot in the field of drug development. However, most of the previous inventions on DTI prediction did not take into account the consistency of chemical properties and functions of drugs in the prediction process. This change in consistency can have a serious negative impact on the accuracy of the forecast results. [0003] At present, traditional drug-target interaction prediction methods can be mainly divided into dock...

Claims

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Application Information

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IPC IPC(8): G16C20/50
CPCG16C20/50
Inventor 卫金茂刘健孙畅
Owner NANKAI UNIV
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