Method for predicting inhibiting concentration of pyridazine HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine

A technology of support vector machine and particle swarm optimization, which is applied in the cross field of chemometrics and chemoinformatics, can solve the problem of low side effect treatment methods, etc.

Inactive Publication Date: 2013-08-21
NORTHWEST NORMAL UNIVERSITY
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Problems solved by technology

For hepatitis C, there is currently no effective treatment with low side effects. Therefore, it is urgent to develop new methods and drugs to treat hepatitis C virus infection

Method used

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  • Method for predicting inhibiting concentration of pyridazine HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine
  • Method for predicting inhibiting concentration of pyridazine HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine
  • Method for predicting inhibiting concentration of pyridazine HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine

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Embodiment Construction

[0047] The preferred embodiments of the present invention will be described below in conjunction with the accompanying drawings. It should be understood that the preferred embodiments described here are only used to illustrate and explain the present invention, and are not intended to limit the present invention.

[0048]

[0049] The method for predicting the inhibitory concentration of HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine, concrete steps are:

[0050] 1. Establishment of sample set:

[0051] A collection of 52 pyridazinone HCV NS5B polymerase inhibitor molecules and their corresponding inhibitory concentrations. Use the Gaussian view 3.09 software to draw the molecular structure of each inhibitor, and then use the semi-empirical MP3 method provided in the Hyperchem Release 8 software to optimize the conformation of the above molecular structure to find the lowest energy state of each inhibitor molecule ;

[0052] 2. Cal...

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Abstract

The invention discloses a method for predicting inhibiting concentration of a pyridazine HCV NS5B polymerase inhibitor based on a particle swarm optimization (PSO) support vector machine (SVM). The method comprising the following steps: establishing and optimizing a sample set, calculating inhibitor molecule descriptor, preprocessing a molecule descriptor data set, rescaling the inhibitor molecule descriptor data set, dividing the data set, optimizing support vector machine parameters, establishing a model and predicting. The method for predicting the inhibiting concentration of the pyridazine HCV NS5B polymerase inhibitor based on the particle swarm optimization support vector machine is an SVM parameter selecting method based on a PSO algorithm, the optimization of the model is achieved by using the high global searching ability of the PSO, a relational model is established through the structure and the inhibiting concentration of the pyridazine HCV NS5B polymerase inhibitor, accurate predicting is conducted on the inhibiting concentration of the pyridazine HCV NS5B polymerase inhibitor, effectiveness of the method is verified, an excellent method for predicting the inhibiting concentration of other inhibitors is provided, and predicting conducted on unknown output can be accurate as far as possible.

Description

technical field [0001] The invention relates to a method for predicting the inhibitory concentration of pyridazinone-type HCV NS5B polymerase inhibitors, which belongs to the cross field of chemometrics and chemical informatics. Background technique [0002] Hepatitis C Virus (HCV) is the pathogen of hepatitis C and one of the important causes of chronic hepatitis, liver cirrhosis and liver cancer. For hepatitis C, there is currently no effective treatment method with low side effects. Therefore, it is urgent to develop new methods and drugs to treat hepatitis C virus infection. NS5B is located at the C-terminus of HCV polyprotease and has RNA-dependent RNA polymerase (RdRp) activity. NS5B polymerase is a key enzyme in the replication process of HCV, which can make HCV RNA de novo synthesis. In addition, human cells do not express enzymes that are functionally similar to NS5B polymerase, making inhibitors of NS5B polymerase highly selective. Therefore, the research on HCV...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06Q10/04
Inventor 卢小泉张丽萍陈晶夏红王莉马琳琳张村
Owner NORTHWEST NORMAL UNIVERSITY
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