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Method for predicting inhibiting concentration of inhibitor of cytosolic phospholipase A2alpha based on support vector machine

A support vector machine and α-inhibitor technology, which is applied in the interdisciplinary field of chemometrics and chemoinformatics, can solve problems such as difficulty in testing inhibitory concentration experimental data, achieve strong learning generalization ability, improve prediction quality, and improve prediction efficiency Effect

Inactive Publication Date: 2012-10-03
NORTHWEST NORMAL UNIVERSITY
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Problems solved by technology

[0004] The purpose of the invention is to solve the problem of cytoplasmic phospholipase A in the prior art 2 The experimental data of the inhibitory concentration of α-inhibitors is difficult to test, and it provides an accurate prediction of cytoplasmic phospholipase A based on support vector machines 2 Method for Inhibitory Concentration of Alpha Inhibitors

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  • Method for predicting inhibiting concentration of inhibitor of cytosolic phospholipase A2alpha based on support vector machine
  • Method for predicting inhibiting concentration of inhibitor of cytosolic phospholipase A2alpha based on support vector machine
  • Method for predicting inhibiting concentration of inhibitor of cytosolic phospholipase A2alpha based on support vector machine

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Embodiment Construction

[0030] The present invention will be further described below in conjunction with the specific embodiments and accompanying drawings.

[0031] Prediction of cytoplasmic phospholipase A based on support vector machine 2 The method for the inhibitory concentration of the alpha inhibitor, the specific steps are:

[0032] 1. Establishment of sample set: 49 kinds of cytoplasmic phospholipase A were collected 2 α-Inhibitor Molecule and Its Effect on Cytoplasmic Phospholipase A 2 Inhibitory concentration of α. Use the computer software Gaussian view 3.09 to draw each cytoplasmic phospholipase A 2 The structure of the α-inhibitor molecule, and then use the computer software Hyperchem Release 7 to optimize the conformation of the above-mentioned molecular structure, and find out each cytoplasmic phospholipase A 2 For the lowest energy state of the α-inhibitor molecule, the semi-empirical MP3 method provided by the software Hyperchem was used for conformation optimization.

[0033] ...

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Abstract

The invention relates to a method for predicting the inhibiting concentration of an inhibitor of cytosolic phospholipase A2alpha based on a support vector machine, and belongs to the cross field of chemometrics and cheminformatics. By establishing a relational model between the molecular structure and the inhibiting concentration of one inhibitor through the support vector machine, the inhibiting concentration corresponding to the inhibitor can be predicted as long as the molecular structure of the inhibitor is known. The prediction accuracy rate of the method can achieve over 90 percent, the model is stable, the risk of inhibitor development in a later period can be reduced, and the cost of research and development can be reduced.

Description

technical field [0001] The invention relates to a method for predicting cytoplasmic phospholipase A based on a support vector machine 2 The method for the inhibitory concentration of α-inhibitor belongs to the intersection field of chemometrics and chemoinformatics. Background technique [0002] cytoplasmic phospholipase A 2 α is cytoplasmic phospholipase A 2 One of the three isoforms (α, β, γ), which can limit the production of arachidonic acid, in addition to cytoplasmic phospholipase A 2 The activation of α leads to the production of a large number of lipid mediators, such as leukotrienes, prostaglandins, platelet activating factors, etc. cytosolic phospholipase A 2 The activation of α is of great significance, so cytoplasmic phospholipase A 2 The development of alpha inhibitors has aroused the interest of pharmaceutical researchers. The experimental data of the inhibitory concentration of the inhibitor molecule is difficult to test and the cost is high, which limit...

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Application Information

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IPC IPC(8): G06F19/00
Inventor 卢小泉姬东琴周喜斌陈晶史海材刘冬李亚亚
Owner NORTHWEST NORMAL UNIVERSITY
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