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An artificial intelligence detects the toxicity of chemical substances

Already a discovery on the board of artificial intelligence (AI), the scope of which extends to the study of the toxicity of chemical substances. It reveals a risk of obesity associated with bisphenol S, a replacement molecule for the decried bisphenol A, an endocrine disruptor. The computer scientist and researcher at Inserm Karine Audouze reveals the ropes of this new profession of IA toxicologist.

We will no longer count the areas of application of artificial intelligence (AI). After astrophysics, video games, medicine or chemistry, she is now trying to toxicology and confirms that its effectiveness is well established. Tested on bisphenol S (BPS), the program called AOP-helpFinder developed by Karine Audouze, computer scientist and researcher at Inserm and the University of Paris-Diderot, and colleagues, has highlighted a link between this molecule and obesity. A publication in Environmental Health Perspectives detail these results.

Sensitized to the side effects of drugs after having worked in the pharmaceutical industry, Karine Audouze decided to apply the "New powerful methods" of the'IA to the evaluation of the toxicity of chemical substances, in general. The goal is to try to "Fill the information gap" on these products, she tells Futura. Bisphenol S appears as a textbook case. It has been used as a substitute for bisphenol A (BPA) since this recognized endocrine disruptor, the cause of an endless sanitary scandal, is banned in baby bottles (2013) and food containers (2015). But the knowledge about him remains very poor and he would have similar effects to his cousin, BPA.

A hybrid computer tool

The AOP-helpFinder program evaluates the toxicity of products by peeling the mountains of data published in the scientific literature. For this, this "Hybrid tool" is based on two methods, explains Karine Audouze. The first is "A text exploitation method (text mining in English), that is, a search based on words of interest "in this case, terms referring to chemical substances, for example bisphenol S or pesticide, and terms describing pathological biological processes.


A search based on words of interest

Then, the program studies the relationship between these terms and determines the strength of this link by affecting it " a weight ", calculated by considering " the position " words in the scientific publication and the "Distance" which separates them. Higher marks are awarded for terms encountered at the end of textbecause they probably correspond to a conclusion or a result, while the terms placed at the beginning rather form research hypotheses. Similarly, words located close to each other have "More likely to be in the same sentence, so to be related".

In order for the tool to know which terms to look for, Karine Audouze's team has created "dictionaries" gathering all the known designations of the substance to be studied, here bisphenol S, recorded in the PubChem database, as well as thousands related to diseases and so-called Adverse Outcome Pathways (PDO). These are biological processes (pathways), at the level of a molecule or a cell, leading to undesirable effects (adverse outcome) on the body, such as obesity or cancer. Databases Comparative Toxicogenomics Database (CTD) for diseases and PDO-Wiki for PDOs, with 11,850 and 2,000 terms respectively, were used, among others.

Discovery of a risk of obesity relative to bisphenol S

The tool identified in 31 publications links between bisphenol S and several pathologies, a total of 48 PDOs, particularly in relation to obesity, cancer or steatosis, a liver disease. Obesity has caught the attention of researchers, because this link is new and compared with bisphenol A. "It is well known that BPA is connected to obesity ". Cancer, interesting of course, is "More general and complex to study", according to Karine Audouze.

The program has therefore discovered a potential toxicity bisphenol S by association of words, without this being proof. "The co-occurrence of the two terms [obésité et bisphénol S] was mentioned in six publications »says the researcher, but the link was not directly written. The researchers then manually checked the relevance of this relationship. It turns out that bisphenol S increases the risk of obesity by promoting the formation of adipocytes, cells storing fat.

To better understand the mechanism by which Bisphenol S promotes obesity, the researchers provided additional information to their tool, taken from the US ToxCast Chemical Database reviewed byEnvironmental Protection Agency (EPA). The tool can be likened to "Full of boxes, equivalent to biological mechanisms (PDO), leading to obesity. Some boxes still empty, so we looked for other databases » to complete them, Karine Audouze exposes.

A bright future in toxicology

The researchers put the AOP-helpFinder tool openly on the GitHub platform. It can improve by being used. He has already worked on other molecules, although only his performance on bisphenol S was described in the study. The researchers are now working on a version 2 of the program. They plan to test it "On a set of compounds" and the 29 million articles in biology and medicine available on PubMed reveals Karine Audouze.

The tool itself is not intended to prove the toxicity or safety of a substance, but to point out the effects to study. "The idea is to give more and more working hypotheses and to go faster and faster on research". Hypotheses which will then have to be validated by experiments. Without eliminating them completely, it could "Reduce animal testing by targeting more targeted tests".


A tool applicable to different species

The tool has shown here an effect of bisphenol S on the Man, but he is quite "Applicable to different species, aquatic or other", to assess the toxicity of all substances documented in the scientific literature, including drugs and environmental pollutants. "It's based on words"Its operation therefore remains the same whether one speaks of human beings or animals, assures the researcher.

What you must remember

  • Inserm researchers have developed an artificial intelligence (AI) tool to evaluate the toxic effects of products by referring to the scientific literature.
  • The tool called AOP-helpFinder has identified a link between obesity and bisphenol S, used as a substitute for bisphenol A since this endocrine disruptor is banned in food containers.

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