Methods and systems for prioritizing chemicals acting on Molecular Initiating Event (MIE) of Adverse Outcome Pathway (AOP) using tiered approach based on toxicity database, artificial intelligence and molecular docking

摘要

Importing a list of chemicals of interest using the chemical database; Determining whether the chemical substance of interest is a toxic substance listed in a toxicity database; Identifying a receptor (MIE) bioassay in the toxicity database; If the chemical substance of interest is an active substance in the bioassay data of the toxicity database, selecting the chemical substance of interest as a potential toxic substance; If the chemical substance of interest does not have the experimental data described in the toxicity database, the bioassay data of the toxicity database is used and an artificial intelligence model is used to predict whether the chemical substance of interest corresponds to the active substance for each assay, and prediction Selecting a potential toxic substance from the chemical substance of interest according to the active substance information for each assay; Molecular docking of the selected potential toxic substance using the 3D molecular structure of the receptor; Ranking the potential for MIE action of potential toxic substances using the molecular docking result data; And determining the priority of the MIE action of the chemical of interest.