Chemical Health Hazard Screening Method

A chemical and health technology, applied in chemical statistics, chemical machine learning, chemical property prediction, etc., can solve the problem of extrapolation of health hazard structure, screening of chemical health hazards with no NMF method, and development of exogenous chemicals Screening and prediction methods for health hazards of food products, etc., to achieve the effect of simple, fast, high efficiency, and broad application prospects

Active Publication Date: 2021-08-03
RES CENT FOR ECO ENVIRONMENTAL SCI THE CHINESE ACAD OF SCI
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Problems solved by technology

In 2010, Rappaport and Smith wrote an article in Science clearly pointed out that 70-90% of diseases are caused by the environment rather than genetic differences. However, although there is a consensus that chemical pollution can cause health risks, the possible health hazards caused by different chemicals are due to the different damage mechanisms. complexities have not yet been elucidated
[0007] To sum up, the structure-activity relationship prediction technology is difficult to accurately screen and predict the complex toxicity of chemicals, and the model based on pure biological information can simultaneously analyze and rank the effects of multiple organisms, but cannot extrapolate the structure of health hazards
Existing methods for association analysis of chemical structures and biological information (especially omics information) have not yet developed screening and prediction methods for health hazards of exogenous chemicals based on structure-omics association analysis due to data limitations
The results of literature and patent searches show that before the completion of the present invention, no reports have been found on the use of structure-omics data association analysis methods for predicting chemical health hazard screening, and naturally there has been no use of NMF methods for chemical health hazards. Hazard Screening Reporting

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  • Chemical Health Hazard Screening Method
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  • Chemical Health Hazard Screening Method

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Embodiment 1

[0091] In this embodiment, the chemical health hazard screening method based on the association analysis of structure and omics features includes the following steps:

[0092] (1) Network model construction of drug health effects associated with their chemical structural features and transcriptome features:

[0093] Download the drug gene microarray data provided by the public database CMap, and retain the drugs with accurate structures that can be obtained through the drug names. In order to eliminate the differences in data from different sources and experimental batches, the gene chip samples of four different cell lines were normalized and merged. Change value (Fold-Change, referred to as FC) and deviation value Δ, using Δ as the correction value, convert the FC of the corresponding genes of all chip samples in one batch to FC+Δ to achieve a merge, repeat the above operation, until all batches data merge. According to the calibrated FC value, the 1000 genes that were sig...

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Abstract

A chemical health hazard screening method mainly includes the following steps: decomposing the structure and transcriptomic characteristics of known pharmacodynamic drugs through a non-negative matrix to establish a structure-health impact-transcriptomic correlation network model; Internal validation of the association network model based on the therapeutic effect and structural similarity; the chemical health hazard screening standard is obtained according to the structural match between the drug efficacy determined by the drug and each health effect of the model; the chemical health hazard screening standard is used Ranking and screening of chemical health hazards in the model application domain. The invention makes full use of the big data of pharmacology, establishes an evaluation and screening model that can simultaneously obtain the ranking of various health hazards by only inputting the chemical structure, and overcomes the complex toxicity that cannot be solved by relying solely on structural similarity in chemical health risk evaluation. The problem of prediction and simultaneous screening of multiple health effects has broad application prospects in the field of chemical health risk assessment.

Description

technical field [0001] The invention relates to the technical field of chemical health hazard assessment, and more particularly relates to a method for screening chemical health hazards. Background technique [0002] At present, environmental safety and health problems caused by environmental chemical pollution are becoming increasingly prominent. Chemicals of different structural types have been detected in various environmental media and exposed populations. The "cancer villages" that have appeared in many places are closely related to pollution such as metals and organic substances. According to the cause of death survey data, the morbidity and mortality of major diseases such as malignant tumors are on the rise year by year. WHO pointed out that 21% of the medical burden of Chinese residents comes from environmental pollution factors. As early as 1996, the book "Our Stolen Future" pointed out the great threat of chemical pollution to human survival and reproduction. In ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/30G16C20/70G16H70/40
Inventor 刘娴张爱茜张华洲潘文筱薛峤
Owner RES CENT FOR ECO ENVIRONMENTAL SCI THE CHINESE ACAD OF SCI
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