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Method for predicting common environment poison property/activity on the basis of intelligent correlation index

A correlation index and correlation parameter technology, applied in the direction of electrical digital data processing, special data processing applications, instruments, etc., can solve problems such as connection and difference, information waste, interference, etc., and achieve good prediction results Effect

Inactive Publication Date: 2013-08-14
SHAANXI UNIV OF SCI & TECH
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Problems solved by technology

However, traditional topological descriptors only extract information from molecular graph features, and do not take into account the connection and differences between the properties of environmental toxic compounds and pure mathematical graphs, which results in a lot of waste of information and the introduction of interference factors

Method used

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  • Method for predicting common environment poison property/activity on the basis of intelligent correlation index
  • Method for predicting common environment poison property/activity on the basis of intelligent correlation index
  • Method for predicting common environment poison property/activity on the basis of intelligent correlation index

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Embodiment Construction

[0049] The present invention will be described in further detail below through specific examples.

[0050] The present invention is based on intelligent correlation index to the prediction method of common environmental toxicant property / activity, comprises the following steps:

[0051] 1) Define the property-related parameter PCP and the distance relationship function DCF according to the molecular structure and property characteristics of environmental toxicants;

[0052] The defined property-related parameter PCP includes the following:

[0053] The target variables (physicochemical properties or biological activities) of quantitative structure-property / activity relationship (QSP / AR) research are very different. How to ensure that the characteristic parameters extracted by the molecular structure characterization method of environmental toxicants are as close as possible to the specific target The problem is directly related, which is the key to deciding to solve the probl...

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Abstract

The invention relates to a method for predicting common environment poison property / activity on the basis of an intelligent correlation index, which is suitable for predicting the poison property / activity according to the molecular structure information of environment poison compound. The method comprises the following steps: (1) defining an atom type, and dividing the atom into four classes according to the branching coefficient of the atom; (2) defining the property correlative parameter (PCP) and the distance correlative function (DCF) of a non-hydrogen atom by a user according to the structural characteristic of the researched environment poison module; (3) determining an intelligent correlative function; (4) calculating an intelligent correlative index (ICI); and (5) and obtaining anoptimal prediction model according to a statistical result. Experiments prove that the method for representing the molecular structure of the environment poison has the advantages of specific materialization meaning, strong structural representation capability and good expansion performance and can be regulated, and good effect is obtained in the quantitative structure activity prediction research of various types of environment poison modules.

Description

technical field [0001] The present invention relates to a molecular quantitative structure-property / activity correlation research method, especially the design and application of a novel molecular structure characterization method, that is, a method for predicting the properties / activity of common environmental toxicants based on an intelligent correlation index. Background technique [0002] People have realized in long-term practice that molecules are the basic units of matter, and many physical and chemical properties and biological activities of matter are expressed and explained with molecules as the main body. Once the molecular structure is determined, its properties are determined accordingly. Molecular Structural Characterization (Molecular Structural Characterization, MSC) is an indispensable and important technology in contemporary environmental assessment and drug design, and it is also the first step involved in Quantitative Structure Property / Activity Relations...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/00
Inventor 仝建波李云飞车挺刘淑玲周鹏
Owner SHAANXI UNIV OF SCI & TECH
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