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Prediction of Acute Toxicity to Fathead Minnow by Local Model Based QSAR and Global QSAR Approaches
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  • Prediction of Acute Toxicity to Fathead Minnow by Local Model Based QSAR and Global QSAR Approaches
  • Prediction of Acute Toxicity to Fathead Minnow by Local Model Based QSAR and Global QSAR Approaches
저자명
In. Young-Yong,Lee. Sung-Kwang,Kim. Pil-Je,No. Kyoung-Tai
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 2호|pp.613-619 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We applied several machine learning methods for developing QSAR models for prediction of acute toxicity to fathead minnow. The multiple linear regression (MLR) and artificial neural network (ANN) method were applied to predict 96 h $LC_{50}$ (median lethal concentration) of 555 chemical compounds. Molecular descriptors based on 2D chemical structure were calculated by PreADMET program. The recursive partitioning (RP) model was used for grouping of mode of actions as reactive or narcosis, followed by MLR method of chemicals within the same mode of action. The MLR, ANN, and two RP-MLR models possessed correlation coefficients ($R^2$) as 0.553, 0.618, 0.632, and 0.605 on test set, respectively. The consensus model of ANN and two RP-MLR models was used as the best model on training set and showed good predictivity ($R^2$=0.663) on the test set.