METHOD AND SYSTEM FOR DETERMINING PRIORITY OF CHEMICALS ACTING ON MOLECULAR INITIATING EVENT (MIE) OF ADVERSE OUTCOME PATHWAY (AOP) USING STEPWISE APPROACH BASED ON TOXICITY DATABASE, ARTIFICIAL INTELLIGENCE, AND MOLECULAR DOCKING

摘要

Disclosed is a method for determining the priority of chemicals acting on an MIE, the method comprising the steps of: fetching a list of chemicals of interest by using a chemical database; confirming whether the chemicals of interest are toxic substances listed in a toxicity database; confirming receptor (MIE) bioassays in the toxicity database; selecting the chemicals of interest as potential toxic substances when the chemicals of interest are active substances in bioassay data of the toxicity database; when there are no experimental data of the chemicals of interest in the toxicity database, predicting, using bioassay data of the toxicity database and an artificial intelligence model, whether the chemicals of interest belong to active materials for each assay, and selecting potential toxic substances from the chemicals of interest on the basis of the predicted information on active materials for each assay; subjecting the selected potential toxic substances to molecular docking by using the 3D molecular structure of a receptor; prioritizing the potential of the potential toxic substances to act on the MIE by using data obtained as a result of molecular docking; and determining the priority of the chemicals of interest acting on the MIE.