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Pharmacokinetics-based comprehensive early druggability evaluation method and application thereof

A technology of pharmacokinetics and evaluation methods, applied in the field of all-round early drugability evaluation based on pharmacokinetics, to achieve the effect of saving experimental animals, shortening development cycle and cost, and simple calculation

Inactive Publication Date: 2021-02-12
SUZHOU LEO BIOTECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

At present, there is no simple, rapid and comprehensive method for evaluating the pharmacokinetics and early druggability of new drugs

Method used

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Examples

Experimental program
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Effect test

Embodiment 1

[0022] A comprehensive early druggability evaluation method based on pharmacokinetics, comprising the following steps:

[0023] (1): Calculate the molecular descriptor of the drug to be evaluated;

[0024] (2): Input the molecular descriptor of the drug to be evaluated into the drug pharmacokinetic model trained by the known drug. The pharmacokinetic model of the drug is input as the molecular descriptor of the known drug, and the output is the pharmacokinetic model. The kinetic parameter data is obtained by training the neural network. The data include: drug dissociation degree, lipid-water partition coefficient under neutral conditions, solubility in water, elimination rate constant, free human plasma protein fraction, human whole blood plasma drug concentration ratio, Bioavailability, elimination half-life, mean residence time, apparent volume of distribution, and area under the first moment plasma concentration-time curve.

[0025] (3): Calculate the druggability score of...

Embodiment 2

[0035] A comprehensive early druggability evaluation method based on pharmacokinetics, comprising the following steps:

[0036] (1): Calculate the molecular descriptor of the drug to be evaluated;

[0037] (2): Input the molecular descriptor of the drug to be evaluated into the drug pharmacokinetic model trained by the known drug. The pharmacokinetic model of the drug is input as the molecular descriptor of the known drug, and the output is the pharmacokinetic model. The kinetic parameter data is obtained by training the neural network. The data include: drug dissociation degree, lipid-water partition coefficient under neutral conditions, solubility in water, elimination rate constant, free human plasma protein fraction, human whole blood plasma drug concentration ratio, Bioavailability, elimination half-life, mean residence time, apparent volume of distribution, and area under the first moment plasma concentration-time curve.

[0038] (3): Calculate the druggability score of...

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Abstract

The invention belongs to the field of innovative drug research and development, and particularly discloses a pharmacokinetics-based comprehensive early druggability evaluation method and application thereof. The method comprises the following steps: firstly, calculating a molecular descriptor of a to-be-evaluated drug, and secondly, inputting the molecular descriptor of the to-be-evaluated drug into a drug pharmacokinetics model obtained by training known drugs; and finally, calculating the druggability score of the to-be-evaluated drug through the output of the drug pharmacokinetic model. Themethod has few steps, performs comprehensive rapid screening based on pharmacokinetic characteristics of new drugs, provides important decision information for early drug research and development, and saves a large amount of experiment expenditure and time.

Description

technical field [0001] The invention belongs to the field of research and development of innovative drugs, and specifically discloses a comprehensive early druggability evaluation method based on pharmacokinetics and its application. Background technique [0002] Innovative drug research and development is an industry with huge costs, a long cycle and high risks. According to statistics, on average, only 1 out of every 10,000 new chemical entities may eventually become a drug, and the whole process will take 10-12 years and an investment of 1.2-2 billion US dollars. The drug development process is roughly divided into 5 steps: 1. Selection of hit compounds; 2. Screening of lead compounds; 3. Optimization of lead compounds; 4. Development of target candidate compounds; 5. Candidate compounds become drugs after clinical verification. In the early stage of drug research and development, more attention is paid to the intrinsic activity of the drug, while in the middle and later...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16H70/40G16C20/50
CPCG16H70/40G16C20/50
Inventor 张卫军
Owner SUZHOU LEO BIOTECH
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