Classfication of chemical reaction and knowledge stratification model establishment and its visible method

A chemical reaction and hierarchical model technology, applied in the direction of program control devices, etc.

Inactive Publication Date: 2004-07-21
SHANGHAI INST OF ORGANIC CHEM CHINESE ACAD OF SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] However, classifying chemical reactions by reaction mode is not obvious, especially when the number of reactions to be processed is large

Method used

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  • Classfication of chemical reaction and knowledge stratification model establishment and its visible method
  • Classfication of chemical reaction and knowledge stratification model establishment and its visible method
  • Classfication of chemical reaction and knowledge stratification model establishment and its visible method

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0059] Example 1: Classification of Michael addition reactions

[0060] Firstly, 2615 reactions were randomly selected from the response dataset containing 750,000 responses in MDL Company as a subset of response data for research, and a response database was built. Using the reaction pattern shown below as a query reaction to search in this database, 272 Michael addition reactions were obtained.

[0061]

[0062] Using the 139 first-level descriptors of the reaction structure defined in the present invention to search one by one in the 272 Michael addition reactions, the number of occurrences of each descriptor in each reaction can be obtained. The vector composed of these occurrence times is the coordinate vector of each Michael addition reaction in the hyperspace. This results in a 272×139 matrix. Scan the generated response descriptor matrix once, and remove the descriptors whose values ​​are all zero and all the same, and obtain meaningful descriptors wi...

Embodiment 2

[0067] Embodiment 2: Sharpless epoxidation reaction

[0068] In the established reaction database containing 2615 reactions described in Example 1, the reaction pattern shown below was used as a query to search the database, and 113 Sharpless epoxidation reactions were obtained.

[0069]

[0070] Adopt the method that introduces in the present invention, just can obtain two classifications of these 113 Sharpless epoxidation reactions with reference to embodiment 1. In the first classification, 74 meaningful first-level descriptors were obtained from 139 first-level descriptors. After principal component analysis, the first 25 principal components were selected, and their cumulative percentage was 96.503%. The program used for the first classification is ReactAnalys independently developed by the inventor of this patent.

[0071] Based on the results of the first classification, the maximum common substructure between the reaction products classified into ...

Embodiment 3

[0073] Example 3: Claisen Ester Condensation Reaction

[0074] In the established reaction database containing 2615 reactions described in Example 1, the reaction pattern shown below was used as the query reaction to search in this database, and 230 Claisen ester condensation reactions were obtained.

[0075]

[0076] Using the method introduced in the present invention, with reference to Examples 1 and 2, the two classifications of these 230 Claisen ester condensation reactions can be obtained. In the first classification, 102 meaningful first-level descriptors were obtained from 139 first-level descriptors. After principal component analysis, the first 36 principal components were selected, and their cumulative percentage was 87.550%. The program used for the first classification is ReactAnalys independently developed by the inventor of this patent.

[0077] On the basis of the results of the first classification, the maximum common substructure between t...

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Abstract

In the method, two sets of different descriptors in reaction first type and reaction second type are applied respectively to describe reactions and then cluster analysis method is used to carry on two times of classification for chamical reaction, core structure and substituent group of each chamical reaction type obtained from the second time classifiying is seeked out to form general formula reaction describing this type of reaction and to organize reaction knowledge in general formular into gradation model. The present invention also provides viewing method to use general formula reaction to present the same type reaction as it means that they are presented on computer in graphical mode.

Description

technical field [0001] The invention relates to the classification of chemical reactions, the acquisition of general reactions representing the same kind of reactions, the establishment of reaction knowledge level models and its visualization method, that is, the method of classifying chemical reactions, and deducing each type of chemical reactions obtained after classification Their general reaction method and the establishment method of the hierarchical model expressing reaction knowledge involve the special chemical reaction processing method and visualization method required for the realization of these technologies. technical background [0002] The amount of reaction data accumulated by chemistry with a history of more than 100 years has exceeded 10 million, and most of them are managed by reaction databases. These databases are equipped with methods for finding reaction information based on structure search: substructure search, reaction search, similarity search, exa...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F9/44
Inventor 姚建华朱倩李丰袁身刚陈海峰
Owner SHANGHAI INST OF ORGANIC CHEM CHINESE ACAD OF SCI
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