AI predicts liver toxiciy of food preservatives

You take a pill. The pill moves from your mouth to your stomach, from your stomach to your intestine. The ingredients of the pill dissolve in your stomach and are absorbed into your body. The medicine first goes to the liver where it is detoxified (or metabolized) and enters into the blood. This is how medication enters the body. Any chemical that you take by mouth will go through this process before they were absorbed. Thanks to the liver's detoxification process, small amounts of chemicals are eliminated without causing any problems. Because of this ability, the liver is the most affected organ by chemicals. While the liver is working hard, it is under attack by the substances.
When developing a new drug, clinical trials are conducted. If patients take the drug for a long period of time, many problems occur in the liver. Therefore, predicting the harmful effects on the liver is a very important part of drug development. For this reason, liver toxicity studies are mostly done on pharmaceuticals. What are the effects of preservatives in food on the liver? We don't know, so let's predict it with an AI model.

 

Benzoic acid: food preservative

 

I found the structure in PubChem. Isomeric SMILES represents the molecular structure of benzoic acid. Copy the text next to Isomeric SIMLES (C1=CC=....) and paste it in VEGA. And then click the + button. Then the structure is entered into the program.

 

 

 

Next, let's move on to SELECT tab. You will see lots of prediction models in VEGA. There are around 100 models to predict toxicity in human. All models are developed through European research project. Developers think these should be publicly avaialble since they were developed by research funding (part of tax) Such open research is a research trend these days. Recently, more journals ask authors to disclose the dataset.

Among 100 models, let's select hepatotoxicity model.

 

 

After selecting the model, let's move on to EXPORT tab. This is to select the file type for the prediction result. One is detailed report (PDF file) and the other is summarized result (CSV file). 

 

 

You need to specify the directory where the result file is stored. Then you will see the file when the prediction is finished. That's all you need to do. Now click PREDICT button.

 

 

This page shows the progress. Everything takes only 2 seconds. Easy.

You will see the report file. And below is the first page.

 

 

Next page, there is a prediction outcome.

What's the answer? Non-toxic. Benzoic acid is non toxic to liver.

 

VEGA actually reported experimental data because benzoic acid was already in the dataset. That's why it shows experimental data, which is more reliable than prediction. In the experiment, benzoic acid was known to be non-toxic to liver. In the last page of the report, the software suggests to check the detail of the model. I'll check the details of the model next time :)