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Analog Accessibility Score (AAscore) for Rational Compound Selection
http://hdl.handle.net/10061/0002001145
http://hdl.handle.net/10061/00020011451745b9d8-5e7b-46f6-bc3f-b6f57d929fa6
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||||
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| 公開日 | 2025-09-16 | |||||||||||||||||||
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| タイトル | Analog Accessibility Score (AAscore) for Rational Compound Selection | |||||||||||||||||||
| 言語 | ||||||||||||||||||||
| 言語 | eng | |||||||||||||||||||
| キーワード | ||||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||||
| 主題 | Biological databases | |||||||||||||||||||
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| 主題Scheme | Other | |||||||||||||||||||
| 主題 | Chemical reactions | |||||||||||||||||||
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| 主題Scheme | Other | |||||||||||||||||||
| 主題 | Scaffolds | |||||||||||||||||||
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| 主題Scheme | Other | |||||||||||||||||||
| 主題 | Separation science | |||||||||||||||||||
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| 主題Scheme | Other | |||||||||||||||||||
| 主題 | Zinc | |||||||||||||||||||
| 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 |
Takato, Ue
× Takato, Ue
× 佐藤, 彰准
× 宮尾, 知幸
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| 抄録 | ||||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||||
| 内容記述 | Various in silico scores have been proposed to objectively assess the characteristics and properties of a compound. However, there is still no score that represents the analog accessibility of a compound. Such a score would be valuable for selecting compounds proposed by virtual screening or for prioritizing hit compounds for the hit-to-lead phase. This study proposes an analog accessibility score (AAscore), where retrosynthesis prediction and forward product prediction models were utilized to generate virtual analogs. The AAscore is defined as the number of unique analogs and virtual synthetic routes. To evaluate the AAscore in terms of the number of actually synthesized analog compounds, analog compounds were prepared by using the compound-core relationship (CCR) method. It was found that the AAscore was little correlated with the number of CCR-based analogs. Furthermore, AAscores were found to be significantly influenced by the number of extracted candidate reactants from a reactant database. A case study targeting compounds active against carbonic anhydrase 2 showed that the AAscore could identify compounds that were synthesized into analogs. | |||||||||||||||||||
| 書誌情報 |
en : Journal of Chemical Information and Modeling 巻 64, 号 24, p. 9350-9360, ページ数 11, 発行日 2024-12-06 |
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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 | 1549-960X | |||||||||||||||||||
| 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/acs.jcim.4c01691 | |||||||||||||||||||
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| 関連タイプ | isReplacedBy | |||||||||||||||||||
| 識別子タイプ | URI | |||||||||||||||||||
| 関連識別子 | https://pubs.acs.org/doi/full/10.1021/acs.jcim.4c01691 | |||||||||||||||||||
| 権利 | ||||||||||||||||||||
| 権利情報Resource | https://creativecommons.org/licenses/by/4.0/ | |||||||||||||||||||
| 権利情報 | Copyright © 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 . | |||||||||||||||||||
| 著者版フラグ | ||||||||||||||||||||
| 出版タイプ | NA | |||||||||||||||||||
| 助成情報 | ||||||||||||||||||||
| 助成機関名 | Japan Society for the Promotion of Science (JSPS) | |||||||||||||||||||
| 研究課題番号 | JP21H05220 | |||||||||||||||||||
| 研究課題番号URI | https://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-21H05220/ | |||||||||||||||||||
| 研究課題名 | 多様な分子構造の自動設計と有機合成反応の新規表現開発 | |||||||||||||||||||
| 助成情報 | ||||||||||||||||||||
| 助成機関名 | Japan Science and Technology Agency (JST) | |||||||||||||||||||
| 研究課題番号 | JPMJMS2236-6 | |||||||||||||||||||
| 研究課題名 | JST Moonshot Program | |||||||||||||||||||
