Establishing method for data set in drug BBB (Blood Brain Barrier) permeability prediction, and data model

Abstract

The invention relates to the field of computers, and especially relates to an establishing method for a data set in drug BBB (Blood Brain Barrier) permeability prediction, and a data model. The methodcomprises the steps: obtaining a number of symptoms manifested by a patient for each known neurological disease after using a drug having the known BBB permeability; using the number of symptoms to form a characteristic data set of the drug and combining the BBB permeability of the drug in the characteristic data set of the drug into a characteristic matrix of the drug; and combining a predetermined number of characteristic matrices of drugs with known BBB permeability to form a data set. According to the invention, the data set is formed by correlating the BBB permeability of the drug with the h known BBB permeability and the therapeutic effect of the drug on the nervous system diseases, so that the data set is applicable to a wider range, and the trained BBB permeability prediction model applicable to the data set also can accurately predict the BBB permeability of the drug in a wider 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...

AI Technical Summary

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 range of data sets in the existing prediction methods for the blood-brain barrier permeability of drugs is too narrow, which makes the use of prediction methods more limited and cannot meet the needs of modern medicine

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