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

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 ...

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

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