青岛大学医学院学报2017，Vol.53Issue(3)：312-316,319,6.DOI:10.13361/j.qdyxy.201703017
基于启发式和基因表达式编程算法预测离子液体的pEC50值
PREDICTION OF PEC50 OF IONIC LIQUIDS BASED ON HEURISTIC METHOD AND GENE EXPRESSION PROGRAMMING ALGORITHM
宋富成 1崔莲花 1朴金梅 1郑佳洪 1司宏宗 2段云波2
作者信息
- 1. 青岛大学公共卫生学院,山东青岛 266071
- 2. 青岛大学计算科学与工程技术研究中心,山东青岛 266071
- 折叠
摘要
Abstract
Objective To investigate the physical and chemical structures of ionic liquids using the quantitative structureactivity relationship method,as well as its association with the toxicity of Vibrio Qinghaiensis sp.-Q67.Methods A total of 30 ionic liquids were randomly divided into training set with 24 liquids and test set with 6 liquids.The luminescence inhibition rate (EC50) of Vibrio Qinghaiensis sp.-Q67 measured by microplate toxicity analysis using ionic liquids was used as the toxicity index,and the negative logarithmic value of EC50 (pEC50) was used as the experimental value of this study.The Hyperchem software was used for MM+ molecular mechanics optimization,a semi-empirical approach was used for geometry optimization,and then the CODESSA software was used to calculate the molecular descriptors of ionic liquids,including constitutional,topological,geometrical,electrostatic,and quantum chemical descriptors.The heuristic method (HM) was used for the screening of descriptor parameters,and then a multiple linear regression model was established and gene expression programming (GEP) was used to establish a nonlinear prediction model.Results HM achieved a correlation coefficient of 0.95 in the training set and 0.91 in the test set,and GEP achieved a correlation coefficient of 0.97 in the training set and 0.88 in the test set.Conclusion Both algorithms are reliable in predicting the toxicity of ionic liquids,and GEP has a better predictive effect than HM.关键词
离子液体/定量结构-活性关系/算法/毒性Key words
ionic liquids/quantitative structure-activity relationship/algorithm/toxicity分类
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宋富成,崔莲花,朴金梅,郑佳洪,司宏宗,段云波..基于启发式和基因表达式编程算法预测离子液体的pEC50值[J].青岛大学医学院学报,2017,53(3):312-316,319,6.
