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Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction
http://hdl.handle.net/10061/0002000434
http://hdl.handle.net/10061/0002000434f0a7f66b-9a1b-4551-9f08-da8febdd5d46
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2024-05-28 | |||||||
| タイトル | ||||||||
| タイトル | Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction | |||||||
| 言語 | ||||||||
| 言語 | eng | |||||||
| 資源タイプ | ||||||||
| 資源タイプ | journal article | |||||||
| アクセス権 | ||||||||
| アクセス権 | open access | |||||||
| 著者 |
Asahara, Ryosuke
× Asahara, Ryosuke
× 宮尾, 知幸 |
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | Predicting the outcomes of organic reactions using data-driven approaches aids in the acceleration of research. In laboratory-scale experiments, only a small number of reaction data can be accessed for machine learning model construction, where reaction representations play a pivotal role in the success of model construction. Nevertheless, representation comparison for a small data set is not adequate. Herein, focusing on the enantioselectivity of phosphoric-acid-catalyzed reactions, various two-dimensional and three-dimensional reaction representations (descriptors) were compared. Overall, the concatenated form of the extended connectivity fingerprints showed the best predictive capability for the two types of data sets: high-throughput experimental data and manually collected literature data sets. Furthermore, highlighting the substructure contribution to the prediction outcome was shown to be informative for guiding catalyst development. | |||||||
| 書誌情報 |
en : ACS Omega 巻 7, 号 30, p. 26952-26964, 発行日 2022-07-24 |
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| 出版者 | ||||||||
| 出版者 | American Chemical Society | |||||||
| ISSN | ||||||||
| 収録物識別子タイプ | EISSN | |||||||
| 収録物識別子 | 2470-1343 | |||||||
| 出版者版DOI | ||||||||
| 関連タイプ | isReplacedBy | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | https://doi.org/10.1021/acsomega.2c03812 | |||||||
| 出版者版URI | ||||||||
| 関連タイプ | isReplacedBy | |||||||
| 識別子タイプ | URI | |||||||
| 関連識別子 | https://pubs.acs.org/doi/10.1021/acsomega.2c03812 | |||||||
| 権利 | ||||||||
| 権利情報Resource | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||||
| 権利情報 | Copyright $00A9 2022 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY-NC-ND 4.0. | |||||||
| 著者版フラグ | ||||||||
| 出版タイプ | NA | |||||||
