| 醛类化合物分子结构与对鼠急性毒性关系 |
| 摘要点击 1046 全文点击 1653 投稿时间：1999-11-09 |
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| 中文关键词 醛类化合物 遗传算法 神经网络 构效关系 急性毒性 |
| 英文关键词 aldehydes genetic algorithm neural networks QSAR acute toxicity |
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| 中文摘要 |
| 通过检索美国国立职业与卫生研究所化学物质毒性效应登录 ( RTECS) 1998年版光盘系统 ,搜集了 88种醛类化合物对大鼠急性毒性口服 LD50 数据 ,并利用遗传神经网络建立了醛类化合物分子结构与对大鼠急性毒性关系的 BP神经网络模式 ,模式的交互检验相关系数达 0.83～ 0.87,具有较强的预报能力 .遗传神经网络是由遗传算法和神经网络耦合而成 ,文章详细讨论了遗传神经网络的构造以及利用遗传神经网络建立 QSAR模型的方法 . |
| 英文摘要 |
| Acute toxicity data of 88 aldehydes to rat LD50 were collected from optical disk system of Registry of Toxic Effects of Chemical Substances (RTECS) developed by National Institute for Occupational Safety and Health (NIOSH).Some models of artificial neural networks based on BP algorithm for relationships between acute toxicity of aldehydes to rat LD50 and their molecular structure descriptors got from structural formula were then built by genetic neural network approach.The cross validation correlation coefficient of these models were 0 83～0 87.Genetic neural network was obtained by integrating genetic algorithm and neural networks.How a genetic neural network was constructed and how a QSAR model was built by using it was described in detail in this paper. |
