物理化学学报2012，Vol.28Issue(3)：541-546,6.DOI:10.3866/PKU.WHXB201112281
MOLMAP指数及其在变异性预测中的应用
MOLMAP Descriptor and Its Application to Mutagenicity Prediction
摘要
Abstract
The molecular mapping of atom-level properties (MOLMAP) descriptor was generated on the basis of chemical bond descriptors of a molecule by Kohonen self-organizing map with a specific algorithm. The bond descriptors were composed of the physiochemical properties of the chemical bond, such as the difference of the charges between the two atoms and topological properties, such as the number of hetero-atoms connected to the two atoms. In this paper, the MOLMAP descriptors were used to predict the mutagenicity of 4075 organic substances (2305 mutagens and 1770 nonmutagens in Ames test). Random forests were used to construct mathematical models with three kinds of descriptors: (1) MOLMAP descriptors of different size; (2) global molecular descriptors; (3) the combination of MOLMAP descriptors and global molecular descriptors. The correct prediction percentage of out of bag (OOB) cross-validation of the whole data set reached 85.4%. To test the stability of the prediction model, it was used to predict the properties of a test set that was composed of 472 compounds collected from another database. The percentage of correct prediction of the test set was 86.7%. The prediction results were improved compared with the results of previous work.关键词
分子映射指数/Kohonen自组织映射/随机森林/诱变性/结构-活性关系Key words
MOLMAP descriptor/Kohonen self-organizing map/Random forest/Mutagenicity/Structure-activity relationship分类
化学化工引用本文复制引用
张庆友,龙海林,冯秀林,索净洁,张丹丹,李静亚,许力壮,许禄..MOLMAP指数及其在变异性预测中的应用[J].物理化学学报,2012,28(3):541-546,6.基金项目
国家自然科学基金(20875022),教育部留学回国人员科研启动基金(2009(1001))及河南省国际科技合作项目(114300510009)资助 （20875022）
