Classification Prediction of Photochemical Ractions Based on MOLMAP
文献类型：期刊论文
| 作者 | Zhang QY ; Feng XL ; Long HL ; Suo JJ ; Zhang DD ; Xu LZ ; Xu L |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2012 |
| 卷号 | 70期号:8页码:989-994 |
| 关键词 | CHEMICAL-REACTIONS PHYSICOCHEMICAL DESCRIPTORS ORGANIC-REACTIONS MUTAGENICITY SIMILARITY HYDROLASES REACTIVITY |
| ISSN号 | 0567-7351 |
| 通讯作者 | zhang qy |
| 中文摘要 | in this article, molmap (molecular maps of atom-level properties) descriptors of reactants, products and reactions were derived from the structures of reactants and products which were represented by physicochemical properties and topological properties of chemical bonds of the compounds. the molmap descriptors above-mentioned were applied to a data set composed of seven classes of photochemical reactions, and three kinds of models were constructed by random forest: (1) the model to predict the type of reaction the reactants produce; (2) the model to predict the type of reaction from which the product can be synthesized; (3) the model to predict the type of the whole reactions. because the specification of the bonds involved in the reactions was not required in data sets, the molmap descriptors can be used widely. the results obtained in this article were better than those results in our previous researches for the same data set. therefore, the modification of bond description is helpful for improving the prediction ability of molmap descriptors. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 中文 |
| WOS记录号 | WOS:000304284400007 |
| 公开日期 | 2013-10-09 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48835]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang QY,Feng XL,Long HL,et al. Classification Prediction of Photochemical Ractions Based on MOLMAP[J]. acta chimica sinica,2012,70(8):989-994. |
| APA | Zhang QY.,Feng XL.,Long HL.,Suo JJ.,Zhang DD.,...&Xu L.(2012).Classification Prediction of Photochemical Ractions Based on MOLMAP.acta chimica sinica,70(8),989-994. |
| MLA | Zhang QY,et al."Classification Prediction of Photochemical Ractions Based on MOLMAP".acta chimica sinica 70.8(2012):989-994. |
入库方式： OAI收割
来源：长春应用化学研究所
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