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Establishment method and data model of data set in drug blood-brain barrier permeability prediction

A blood-brain barrier and establishment method technology, applied in the computer field, can solve problems such as narrow data set range, unsatisfactory demand, powerlessness, etc., and achieve the effect of accurate results and wide application range of prediction

Active Publication Date: 2022-04-08
UNIV OF ELECTRONICS SCI & TECH OF CHINA ZHONGSHAN INST
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Problems solved by technology

[0003] Existing methods for predicting the blood-brain barrier permeability of drugs are based on the physical properties and chemical structures of the drug, but this method is only suitable for small molecule compounds that pass through the blood-brain barrier through passive diffusion, while for more More and more complex penetration pathways, this method is powerless
[0004] It can be seen that the data set range of the existing prediction method for the blood-brain barrier permeability of drugs is too narrow, which makes the use of the prediction method more limited and cannot meet the needs of modern medicine

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  • Establishment method and data model of data set in drug blood-brain barrier permeability prediction
  • Establishment method and data model of data set in drug blood-brain barrier permeability prediction
  • Establishment method and data model of data set in drug blood-brain barrier permeability prediction

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[0027] In order to make the object, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention.

[0028] figure 1 It shows a step diagram of a method for establishing a data set in the prediction of drug blood-brain barrier permeability suitable for an embodiment of the present invention, and is described in detail as follows:

[0029] In step S101, the number of symptoms for each known nervous system disease after the patient uses the drug with known blood-brain barrier permeability is acquired.

[0030] In the embodiment of the present invention, the curative effect of drugs with known blood-brain barrier permeability in the treatment of neurological diseases can be obtained through previous...

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Abstract

The present invention relates to the computer field, and in particular to a method for establishing a data set and a data model in the prediction of drug blood-brain barrier permeability. The number of symptoms shown by a nervous system disease; the number of symptoms will be set to form the feature data set of the drug and the blood-brain barrier permeability of the drug in the feature data set of the drug will be combined into the feature matrix of the drug; A preset number of feature matrices of drugs with known blood-brain barrier permeability are combined to form the data set. In the present invention, a data set is formed by correlating the permeability of the blood-brain barrier of the drug with known blood-brain barrier permeability and the curative effect of the drug on nervous system diseases, so that the data set has a wide range of application and is applicable to the data set The trained blood-brain barrier permeability prediction model can also accurately predict the blood-brain barrier permeability of drugs in a larger range.

Description

technical field [0001] The invention relates to the field of computers, in particular to a method for establishing data sets and a data model in the prediction of drug blood-brain barrier permeability. Background technique [0002] The blood-brain barrier is a strict permeability barrier to maintain the homeostasis of the central nervous system. Determining the permeability of the compound to the blood-brain barrier is a prerequisite for the discovery of neurological drugs. Only after determining the permeability of the constituent compounds of the drug to the blood-brain barrier can it be predicted Drug permeability across the blood-brain barrier. [0003] Existing methods for predicting the blood-brain barrier permeability of drugs are based on the physical properties and chemical structures of the drug, but this method is only suitable for small molecule compounds that pass through the blood-brain barrier through passive diffusion, while for more If there are more and mo...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16H70/40G06N3/08
CPCG06N3/084G16H70/40
Inventor 陈东伟缪睿梁勇张刘
Owner UNIV OF ELECTRONICS SCI & TECH OF CHINA ZHONGSHAN INST
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