Application of multidimensional matrix used for medical molecule design and medical molecule design method

A multi-dimensional matrix and candidate drug technology, applied in molecular design, special data processing applications, calculations, etc., can solve the problems of not considering comprehensive comparison and evaluation, affecting the efficiency of compound structure design, and rarely considering the correlation of factors, etc., to achieve reduction R&D time and R&D expenses, improving design efficiency and R&D benefits, and the effect of improving design efficiency and benefits

Active Publication Date: 2012-09-26
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 medical molecule design and medical molecule design method
  • Application of multidimensional matrix used for medical molecule design and medical molecule design method
  • Application of multidimensional matrix used for medical molecule design and medical molecule design method

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0211] The structure optimization of embodiment 1 captopril series compound

[0212]

[0213] The method for designing the molecular structure of a drug with captopril as the target compound, the specific steps are as follows:

[0214] 1) Divide captopril into structural divisions according to the basic structural unit, and divide it into five regions: A, B, C, D, and E;

[0215] 2) Referring to and comparing empirical data, it is determined that the E region is the key core region, and its amide, adjacent acid groups and heterocycles belong to the core structure category and should be retained as much as possible. Considering its efficacy in determining target biological activity / cellular activity, confirm that the E region is a non-modifiable region, while A, B, C, and D are modifiable regions for molecular design;

[0216] 3) Determine the modifiable region of the candidate drug according to the variable factors affecting the candidate drug. The specific process is as ...

Embodiment 2

[0250] Example 2 Structural Optimization of Captopril Series Compounds

[0251] The steps are the same as in Example 1, and it is confirmed that Captopril---Captopril, Enalapril---Enalapril, Lisinopril---Lisinopril, Ramipril---Ramipril, Trandolapril---Trandolapril Li, Quinapril --- Quinapril, Meocipril --- Moexipril, Prindopril --- Perindopril, Benazepril --- Benazepril, Fosinopril --- Fosinopril.

[0252] In terms of efficacy, trandolapril, ramipril, perindopril, and moexipril have strong effects. Using a multidimensional matrix and comparing the structures of the compounds with reference to empirical parameters, it can be known that the D region is important for the biological properties of the compounds. The role of activity and selectivity determination, how to prevent the metabolism of the five-membered ring in the D region becomes the main factor to improve the activity of the compound molecular target, while the saturated ring (such as trandolapril, ramipril, perindo...

Embodiment 3

[0258] Example 3 Structural Optimization of Pioglitazone Series Compounds

[0259]

[0260] Table 3 Structural partitions of pioglitazone and their modifiable regions

[0261]

[0262] (1) Structural partition of pioglitazone

[0263] According to the structure type of Pioglitazone, according to the basic structural unit of the compound, it is divided into 16 regions: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O and P , see Table 3.

[0264] Regions J, O, and P determine and affect the target biological activity / cellular activity of the compound and should belong to non-modifiable regions.

[0265] The N region belongs to and affects the biological activity / cell activity of the target, and affects the target bioselectivity of the compound to a certain extent. Appropriate modification of it can adjust the target bioselectivity, which needs to be combined with G, H, and K for synthesis Therefore, overall consideration should be given to the structure optimization desig...

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Abstract

The invention relates to an application of multidimensional matrix used for medical design and a medical design method. In the method, the idea of optimizing matrix in math is applied to medicaments and relative molecule design field thereof for the first time. By multidimensional matrix, the factor that has an influence on the medical chemical structure and performance thereof is clustered and combined so as to classify and contrast a large amount of factors required to be considered in the process of medical development according to a certain characteristic. A large amount of variables are represented by a little amount of same in order to pertinently acquire the effective medical chemical structure and to improve the physicochemical performance of compound. And the chemical molecular structure of the medicaments is further optimized by contrasting the structure between the experienced data of the acquired medicaments in order to substantially enhance the pertinence and design efficiency of medicaments design and the synthetic efficiency.

Description

technical field [0001] The invention belongs to the field of drug molecule design methods, and in particular relates to the application of a multidimensional matrix for drug molecule design and the drug molecule design method. 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 them, the target verification stage and drug molecule design are recognized as technical bottlenecks in 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 developed using these new targets and their actual curative ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG06F19/706G06F19/701G06F19/00G16C20/50G16C10/00
Inventor 闫京波霍秀敏
Owner 中联安博实业有限公司
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