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

A technology of correlation index and prediction method, applied in the fields of electrical digital data processing, special data processing applications, instruments, etc., can solve problems such as connection and difference, information waste, interference, etc. that are not well considered, and achieve good prediction effect. Effect

Inactive Publication Date: 2012-01-18
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

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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 further described in detail below through specific embodiments.

[0050] The present invention is based on the intelligent correlation index to predict the nature / activity of common environmental toxicants, and includes the following steps:

[0051] 1) Define the property-related parameters PCP and the distance relationship function DCF according to the molecular structural properties of environmental toxicants;

[0052] The PCP related to the defined properties includes the following:

[0053] The target variables (physical and chemical properties or biological activities) of the 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 the decision to solve the problem, and it is...

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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, in particular to the design and application of a novel molecular structure characterization method, that is, a method for predicting the properties / activity of common environmental poisons based on an intelligent correlation index. Background technique [0002] People have realized in long-term practice that molecules are the basic units that constitute substances, and many physical and chemical properties and biological activities of substances are expressed and explained by molecules as the main body. Once the molecular structure is determined, its properties will be determined accordingly. Molecular Structural Characterization (MSC) is an indispensable and important technology in contemporary environmental assessment and drug design, and it is also the first involved in the study of Quantitative Structure Property / Activity Relationship (QSP / ...

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Application Information

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Patent Type & Authority Applications(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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