Prediction of Enantiomeric Excess in a Catalytic Process: A Chemoinformatics Approach Using Chirality Codes
文献类型：期刊论文
| 作者 | Zhang QY ; Zhang DD ; Li JY ; Long HL ; Xu L |
| 刊名 | match-communications in mathematical and in computer chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 67期号:3页码:773-786 |
| 关键词 | MODEL BUILDERS HYDROGENATION LIBRARIES ENZYMES |
| ISSN号 | 0340-6253 |
| 通讯作者 | zhang qy |
| 中文摘要 | the enantiomeric excesses obtained with 296 chiral catalysts in the asymmetric hydrogen transfer to acetophenone are extracted from a combinatorial database constructed by riant et al., and used to investigate their relationships with the molecular structures of the catalysts. these catalysts incorporate three components, namely a beta-amino alcohol, an aldehyde or ketone, and a metal complex precursor. the structures of the catalysts are featured by molecular descriptors, including chirality codes, calculated for their three components. selection of variables, from the initial pool of molecular descriptors, is performed by a genetic algorithm. these are fed to a random forest to predict the enantiomeric excess. a square correlation coefficient of r-2=0.82 and rmse=9.96 are obtained for the test set, and the results for cross-validation of the whole dataset (in the out-of-bag procedure) are r-2=0.79 and rmse=10.96. the method can be helpful for computer-aided design of enantioselective catalysts. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000304500100011 |
| 公开日期 | 2013-11-02 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49027]  |
| 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,Zhang DD,Li JY,et al. Prediction of Enantiomeric Excess in a Catalytic Process: A Chemoinformatics Approach Using Chirality Codes[J]. match-communications in mathematical and in computer chemistry,2012,67(3):773-786. |
| APA | Zhang QY,Zhang DD,Li JY,Long HL,&Xu L.(2012).Prediction of Enantiomeric Excess in a Catalytic Process: A Chemoinformatics Approach Using Chirality Codes.match-communications in mathematical and in computer chemistry,67(3),773-786. |
| MLA | Zhang QY,et al."Prediction of Enantiomeric Excess in a Catalytic Process: A Chemoinformatics Approach Using Chirality Codes".match-communications in mathematical and in computer chemistry 67.3(2012):773-786. |
入库方式： OAI收割
来源：长春应用化学研究所
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