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Logistic regression-based pharmacokinetic parameter prediction method for drug compound

A technology of drug compounds and pharmacokinetics, applied in molecular design and other directions, can solve the problems of complex process, high cost and low accuracy.

Pending Publication Date: 2020-10-27
上海云贵信息科技有限公司
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Problems solved by technology

[0005] The object of the present invention is to provide a method for predicting pharmacokinetic parameters of pharmaceutical compounds based on logistic regression, to solve the existing pharmacokinetic parameters of pharmaceutical compounds proposed in the above-mentioned background technology. When obtaining, by means of experiments, Time-consuming, labor-intensive, and high cost; through experience or traditional machine learning methods, the accuracy is low and the process is complicated

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  • Logistic regression-based pharmacokinetic parameter prediction method for drug compound
  • Logistic regression-based pharmacokinetic parameter prediction method for drug compound
  • Logistic regression-based pharmacokinetic parameter prediction method for drug compound

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Embodiment Construction

[0024] The following will clearly and completely describe the technical solutions in the embodiments of the present invention with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only some, not all, embodiments of the present invention. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without creative efforts fall within the protection scope of the present invention.

[0025] see Figure 1-3 , the present invention provides a technical solution: a method for predicting pharmacokinetic parameters of pharmaceutical compounds based on logistic regression, comprising the following steps:

[0026] Step 1, file input, input the molecular three-dimensional structure file of the drug compound;

[0027] Step 2, calculation of the descriptor, calculating the descriptor of the molecule through CDK;

[0028] Step 3, the training process, d...

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Abstract

The invention discloses a logistic regression-based pharmacokinetic parameter prediction method for a drug compound in the technical field of drug research and development, and the method comprises the following steps: 1, file input: inputting a molecular three-dimensional structure file of the drug compound; 2, calculation of a descriptor: calculating the descriptor of a molecule through CDK; 3,a training process: dividing text data and label data contained in the data set into a training set and a verification set; training a model by using the training set data, and outputting a parameterprediction model; adopting an Adam optimizer to optimize the model, and optimizing the model through 20-stage training. According to the method, a neural multi-task logistic regression algorithm is utilized, and rules can be automatically designed under the condition of little or no manual intervention. Through the molecular structure of the drug compound, the pharmacokinetic lipophilicity, solubility, plasma protein binding rate, transdermal property and other parameter values of the drug compound are accurately predicted.

Description

technical field [0001] The invention relates to the technical field of drug research and development, in particular to a method for predicting pharmacokinetic parameters of drug compounds based on logistic regression. Background technique [0002] The pharmacokinetic parameters of drug compounds, such as lipophilicity, solubility, plasma protein binding rate, and transdermal properties, are important information for drug development, which can be used to build physiological pharmacokinetic models and predict drug metabolism in the human body , to assist drug development. At present, the properties of these pharmaceutical compounds are mainly determined through in vitro experiments or animal experiments, which is time-consuming, labor-intensive and costly. There also exist some empirical formulas to predict pharmacokinetic parameters, such as logKp=0.71logP-0.0061MW-6.3. where Kp is the transdermal parameter, logp is the lipophilicity, and MW is the molecular mass. However...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50
CPCG16C20/50
Inventor 张政
Owner 上海云贵信息科技有限公司
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