Design and production flow process of medicine development chemical reagent

Abstract

The invention relates to a design and production flow process of medicine development chemical reagent, which is characterized by comprising the following process steps of: 1. combining heteroaromatic compounds with functional groups for forming a medicine chemical reagent product group A; 2. identifying and sieving the medicine chemical reagent product group A according to raw materials, the production process, the biological activity, the physicochemical properties and the like for forming a medicine chemical reagent product group B; 3. comparing the medicine chemical reagent product group B to an ACD (Automatic Call Distribution) commercial compound database, forming final products when the sieving requirement is met if the ACD commercial compound database does not comprise the medicine chemical reagent product group B, and supplementing the final products into the ACD commercial compound database; and 4. combining the heteroaromatic compounds in the supplemented ACD commercial compound database with the functional group, and repeating the steps for forming the novel medicine chemical reagent. The invention changes the passive action into active action, can effectively supplement the ACD compounds and can relieve the medicine development bottle neck pressure.

Description

(1) Technical field [0001] The invention relates to a design and production process of a drug research and development chemical reagent, belonging to the technical field of medicinal chemistry. (2) Background technology [0002] The main functions of chemical reagents for drug development are: ① for the synthesis of "drug-like" compounds; ② for the "hit-to-lead" process in drug development; ③ for the optimization of lead compounds. According to IBM statistics, there are 10 molecules that may become drugs 63 species, while only 107 species have been reported in human literature. [0003] Drug molecules need to meet certain biological activity, bioselectivity, ADME / T properties and certain physicochemical properties. According to statistics, only one marketed drug can be produced for every one million compounds, and 3000-5000 compounds are required for lead compound optimization. [0004] The existing commercial compound database Available Chemical Directory (ACD for short)...

AI Technical Summary

Problems solved by technology

[0005] The original design of medicinal chemistry reagents mainly tends to search and compare compounds in ACD passively according to the needs of customers, without supplementing the types of compound structures that ACD lacks, and the initiative is poor.

And because ACD has a big gap, it seriously restricts the process of drug research and development, making it a bottleneck of drug research and development

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