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Application of multidimensional matrix used for molecular design of drug-like compounds and method of molecular design of drug-like compounds

A multi-dimensional matrix and compound technology, applied in special data processing applications, calculations, instruments, etc., can solve problems such as underutilization, single compound molecular design, and lack of consideration of comprehensive comparison and evaluation, so as to reduce the number of compounds and improve pertinence and effectiveness, improving design efficiency and effectiveness

Active Publication Date: 2012-08-22
中联安博实业有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, these designs are all based on a single factor related to the biological activity of the drug, and rarely consider the correlation between factors, nor consider the relative quantitative comprehensive comparison and evaluation with other structures that affect the drug-like properties of the compound, and do not make full use of existing Some empirical data
Therefore, the molecular design of compounds in this collection tends to be single, which seriously affects the design efficiency of compound structures

Method used

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  • Application of multidimensional matrix used for molecular design of drug-like compounds and method of molecular design of drug-like compounds
  • Application of multidimensional matrix used for molecular design of drug-like compounds and method of molecular design of drug-like compounds
  • Application of multidimensional matrix used for molecular design of drug-like compounds and method of molecular design of drug-like compounds

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0224] Example 1 Molecular design of drug-like compounds with Bolivi as the target compound

[0225]

[0226] The molecular design method of drug-like compounds with Plavix as the target compound comprises the following steps:

[0227] (1) Divide Boliwei into structural divisions according to the basic structural units, and divide it into four areas: A, B, C, and D (here, it can be divided into more than 4 or less than 4 areas according to specific circumstances);

[0228] (2) Referring to empirical data, combined with protein target information and the structural development history of drug compounds for the same disease, it is determined that the A region has a decisive role in biological activity and selectivity, and it is determined as the core structure (Core Structure) region;

[0229] (3) According to the comparative analysis results of empirical data, select fragments or connections that affect other properties of the target compound molecule:

[0230] As far a...

Embodiment 2

[0257] Example 2 Molecular design of drug-like compounds with atorvastatin as the target compound

[0258]

[0259] A method for molecular design of a drug-like compound with atorvastatin as a target compound, comprising the following steps:

[0260] (1) Divide atorvastatin into structural divisions according to the basic structural units, and divide it into seven regions: A, B, C, D, E, F, and G (the structural divisions can be divided into more than 7 regions according to specific circumstances. or fewer than 7 regions).

[0261] (2) Referring to empirical data, combined with protein target information and the structural development history of drug compounds for the same disease, it is determined that region A has a decisive role in biological activity and selectivity, and it is regarded as the core structure (Core Structure) region;

[0262] (3) Based on empirical data, select fragments or connections that affect other properties of the target compound molecule:

...

Embodiment 3

[0296] Embodiment 3: A method for molecular design of a drug-like compound with the oxazolidinone antibiotic Linezoline as the target compound, comprising the following steps:

[0297]

[0298] (1) Carry out structural partitioning of the oxazolidinone antibiotic Linezoline according to the basic structural unit, and divide it into four regions A, B, C, and D (the structural partitioning can be divided into more than 4 or less than 4 regions according to the specific circumstances) area).

[0299] (2) Referring to empirical data, combined with protein target information and the structural development history of drug compounds for the treatment of the same disease, it is determined that the B region has a decisive role in biological activity and selectivity, and it is regarded as the core structure (Core Structure) region;

[0300] (3) Based on empirical data, select fragments or connections that affect other properties of the target compound molecule:

[0301] As far as the ...

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Abstract

The invention relates to application of a multidimensional matrix used for a molecular design of drug-like compounds and a method of the molecular design of drug-like compounds. According to the method, a mathematical matrix optimization idea is firstly applied to the drug-like compounds and the field of the molecular design relative to the drug-like compounds, the multidimensional matrix is adopted to arrange and analyze the core structure of a target compound and variable factors and the variable quantity thereof to generate the structure type of the drug-like compounds. According to the method, the comprehensiveness, the systematicness, the pertinency, the effectiveness and the design efficiency of the design of the drug-like compounds are significantly increased, the combined efficiency is significantly increased, and the collection of the drug-like compounds is enriched.

Description

technical field [0001] The invention belongs to the field of molecular design methods of drug framework compounds, and in particular relates to the application of a multidimensional matrix in the molecular design of drug-like compounds and the molecular design method of drug-like compounds. Background technique [0002] In the past 100 years, drug development has gone through the following stages: 1) target discovery; 2) target validation; 3) high throughput screening (High Throughput Screening); 4) Hit-to-Lead; 5) lead compounds; 6 ) clinical research, etc., among which, the target verification stage and drug molecule design are recognized as the bottleneck of drug development. [0003] At the end of last century and the beginning of this century, great strides have been made in genetic engineering and protein engineering. Among them, genetic engineering has discovered about 12,000-15,000 new target protein types, but the deviation between the expected effect of new drugs ...

Claims

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Application Information

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IPC IPC(8): G06F19/10
Inventor 闫京波霍秀敏
Owner 中联安博实业有限公司
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