독성발현경로(Adverse Outcome Pathway)를 활용한 In Silico 예측기술 연구동향 분석

• 영문명: Trend of In Silico Prediction Research Using Adverse Outcome Pathway
• 발행기관: 한국환경보건학회
• 저자명: 이수진 박종서 김선미 서명원
• 간행물 정보: 『한국환경보건학회지』제50권 제2호, 113~124쪽, 전체 12쪽
• 주제분류: 공학 > 환경공학
• 파일형태: PDF
• 발행일자: 2024.04.30

국문 초록

Background: The increasing need to minimize animal testing has sparked interest in alternative methods with more humane, cost-effective, and time-saving attributes. In particular, in silico -based computational toxicology is gaining prominence. Adverse outcome pathway (AOP) is a biological map depicting toxicological mechanisms, composed of molecular initiating events (MIEs), key events (KEs), and adverse outcomes (AOs). To understand toxicological mechanisms, predictive models are essential for AOP components in computational toxicology, including molecular structures. Objectives: This study reviewed the literature and investigated previous research cases related to AOP and in silico methodologies. We describe the results obtained from the analysis, including predictive techniques and approaches that can be used for future in silico -based alternative methods to animal testing using AOP. Methods: We analyzed in silico methods and databases used in the literature to identify trends in research on in silico prediction models. Results: We reviewed 26 studies related to AOP and in silico methodologies. The ToxCast/Tox21 database was commonly used for toxicity studies, and MIE was the most frequently used predictive factor among the AOP components. Machine learning was most widely used among prediction techniques, and various in silico methods, such as deep learning, molecular docking, and molecular dynamics, were also utilized. Conclusions: We analyzed the current research trends regarding in silico -based alternative methods for animal testing using AOPs. Developing predictive techniques that reflect toxicological mechanisms will be essential to replace animal testing with in silico methods. In the future, since the applicability of various predictive techniques is increasing, it will be necessary to continue monitoring the trend of predictive techniques and in silico -based approaches.

키워드

In silico adverse outcome pathway machine learning computational toxicology chemical hazard