In Vitro Toxicity Evaluation Using Metabolism Compatibility Rules
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Solution Overview
Problem
Conventional in silico models for predicting metabolism or toxicity have insufficient accuracy in in vitro toxicity evaluation tests, as they do not adequately consider the relevance to the in vitro toxicity evaluation test results.
Innovation Solution
A toxicity evaluation device and method that utilizes a processor to predict metabolic reactions based on test substance data and rule data, including compatibility rules suitable for in vitro toxicity evaluation tests, to enhance prediction accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional in silico models are used to predict metabolism or toxicity, then the prediction process can be performed, but the prediction accuracy for in vitro toxicity evaluation tests is insufficient
Solution Approach 1:
The patent changes the parameters of the prediction model by incorporating compatibility rules that specifically account for in vitro toxicity evaluation test conditions. The model adjusts metabolic reaction predictions based on parameters such as reaction preconditions, stop conditions, and priorities that are relevant to in vitro test environments, thereby improving both prediction accuracy and reliability for these specific tests.
Solution Approach 2:
The patent implements a feedback mechanism where the prediction model is continuously refined based on actual in vitro toxicity evaluation test results. The compatibility rules are developed and updated using feedback from literature data on in vitro and in vivo metabolite analysis, allowing the model to learn from discrepancies between predicted and actual outcomes, thus improving its reliability and accuracy over time.
2Measurement precision
If metabolic reaction prediction is performed without considering in vitro test relevance, then the prediction can be completed quickly, but the prediction accuracy for in vitro toxicity evaluation is low
Solution Approach 1:
The patent segments the metabolic reaction prediction process into distinct components governed by compatibility rules. The model divides the prediction into stages with specific preconditions, stop conditions, and priorities for different types of metabolic reactions. This segmentation allows the complex model to be managed systematically while maintaining high prediction accuracy for in vitro toxicity evaluation by focusing computational resources on relevant reaction pathways.
Data Source
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AI summary
A toxicity evaluation device including a processor, in which the processor is configured to perform data acquisition processing of acquiring test substance data specifying a test substance, prediction processing of predicting a metabolic reaction process of the test substance and a metabolite generated in the metabolic reaction process based on the test substance data, evaluation processing of acquiring an evaluation result by evaluating toxicity of at least one compound selected from the group consisting of the test substance and the metabolite, and output processing of outputting a processing result including the evaluation result, in the prediction processing, the processor is configured to predict the metabolic reaction process based on the test substance data and rule data specifying a rule in which a metabolic reaction proceeds, and the rule data includes a compatibility rule suitable for an in vitro toxicity evaluation test; an operation method of a toxicity evaluation device; and an operation program of a toxicity evaluation device.