A method for rapid assessment of adverse drug reactions based on molecular fingerprints

Abstract

The invention relates to the technical field of computers, in particular to a method for rapidly assessing adverse drug reactions based on a molecule fingerprint spectrum.The method includes the steps that 1, a drug-adverse drug reaction relationship network is built; 2, a drug-molecule fingerprint spectrum corresponding relationship network is built; 3, a drug-molecule fingerprint spectrum-adverse drug reaction network model is built; 4, the probability that the adverse drug reactions A<m> are possibly caused by a target drug D is calculated; 5, the probability P (A<m>|F<multi>) that the adverse drug reactions A<m> are sensed by the fingerprint-spectrum set F<multi> of the target drug D is calculated; 6, the adverse drug reactions with P (A<m>|F<multi>) higher than 1% are screened.The method can serve as an economical and effective method for assessing the adverse drug reactions in a rapid, high-throughput and quantization mode in the early drug research-and-development stage.

Description

technical field [0001] The invention relates to the field of computer technology, in particular to a method for rapidly evaluating adverse drug reactions based on molecular fingerprints. Background technique [0002] Adverse Drug Reaction (ADR) refers to harmful and unexpected reactions that occur when normal doses of drugs are used to prevent, diagnose, treat diseases or regulate physiological functions. In the development of new drugs, adverse drug reactions are not only one of the main reasons for development failure (second only to curative effect), but also cause a great burden and obstacle to drug clinical and social economy. How to effectively control and avoid adverse drug reactions Reaction has become a medical and social problem that needs to be researched and solved urgently. The current research and evaluation of adverse drug reactions in the pharmaceutical industry and academia mainly focus on the three stages of preclinical screening, clinical trials and post-...

AI Technical Summary

Problems solved by technology

Current theories and experimental techniques are difficult to fully reveal and explain the mechanism of adverse drug reactions at the molecular level

However, regardless of the mechanism or mechanisms through which the adverse drug reaction is caused, the structural characteristics of the small molecule of the drug directly or indirectly significantly affect the metabolism and efficacy of the drug, and the small molecule of the drug binds to the protein to cause abnormal protein levels or activity , the physiological process is deflected, thereby inducing adverse drug reactions

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