Predication method of classification of drug in anatomical layer of ATC (Anatomical Therapeutic Chemical) system

Abstract

The invention provides a predication method of classification of a drug in an anatomical layer of an ATC (Anatomical Therapeutic Chemical) system. The theoretical basis of the invention is that compounds with the similar physic and chemical attributes have similar bioactivities; and ATC of the anatomical iatreusiology and chemical classification system of the official classification system of drugs are verified in the world health organization. The predication method comprises the steps of: mixing interaction information as well as similar information among molecules of the drug with fingerprint similar information of molecules of the drug; converting molecules of the drug into a digital sequence through a coding model; then establishing a 3883*42 dimension matrix based on a SVM (Support Vector Machine); normalizing the matrix; carrying out predictor studying by using the SVM; and further analyzing the classification of the sequence characteristics in the anatomical layer of the ATC system. The prediction method has the characteristics of high accuracy, relatively low cost, simple and convenient operation, and intuitional results, provides a new method for the research of new use of old drugs, and has a wide application space.

Description

technical field [0001] The invention belongs to the technical research field of drug classification, in particular to a method for predicting the classification of drugs in the anatomical layer of the ATC system. Background technique [0002] The traditional technical route to develop new drugs not only takes a long time but also costs a lot. Statistics show that it takes about 15 years for a new drug to go from research and development to marketing, and it costs more than 1 billion US dollars. A considerable part of the research and development costs is spent on the early screening and toxicity tests of new drugs, and about 90% of the candidate molecules are unable to Terminated by early testing and toxicity assessment. Therefore, in-depth research on approved drugs, fully discovering new uses of existing drugs (drug repurposing), or repositioning drugs (drug repositioning), has been widely valued by the biomedical industry. Because the drugs approved for marketing have g...

AI Technical Summary

Problems solved by technology

[0007] The technical problem to be solved by the present invention is to provide a prediction method for the classification of drugs in the anatomical layer of the ATC system, which aims to accurately predict the ATC category of the drug by extracting the molecular structure features of the drug, and combine the molecular structure and Linking curative effects to solve problems such as slow speed, low efficiency, and high cost of research on new uses of old drugs