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Multi-dimensional computational pipeline for large-scale deep screening of compound effect assessment: an in silico case study on ageing-related compounds
https://oist.repo.nii.ac.jp/records/1194
https://oist.repo.nii.ac.jp/records/11947ef84c9b-7d77-472b-ad87-ca4356ea9bc7
名前 / ファイル | ライセンス | アクション |
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Gupta-2019-Multi-dimensional computational pip (2.4 MB)
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Creative Commons Attribution 4.0 International (https://creativecommons.org/licenses/by/4.0/)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2020-02-25 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Multi-dimensional computational pipeline for large-scale deep screening of compound effect assessment: an in silico case study on ageing-related compounds | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者(英) |
Gupta, Vipul
× Gupta, Vipul× Crudu, Alina× Matsuoka, Yukiko× Ghosh, Samik× Rozot, Roger× Marat, Xavier× Jäger, Sibylle× Kitano, Hiroaki× Breton, Lionel |
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書誌情報 |
en : npj Systems Biology and Applications 巻 5, 号 1, p. 42, 発行日 2019-11-26 |
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抄録 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Designing alternative approaches to efficiently screen chemicals on the efficacy landscape is a challenging yet indispensable task in the current compound profiling methods. Particularly, increasing regulatory restrictions underscore the need to develop advanced computational pipelines for efficacy assessment of chemical compounds as alternative means to reduce and/or replace in vivo experiments. Here, we present an innovative computational pipeline for large-scale assessment of chemical compounds by analysing and clustering chemical compounds on the basis of multiple dimensions—structural similarity, binding profiles and their network effects across pathways and molecular interaction maps—to generate testable hypotheses on the pharmacological landscapes as well as identify potential mechanisms of efficacy on phenomenological processes. Further, we elucidate the application of the pipeline on a screen of anti-ageing-related compounds to cluster the candidates based on their structure, docking profile and network effects on fundamental metabolic/molecular pathways associated with the cell vitality, highlighting emergent insights on compounds activities based on the multi-dimensional deep screen pipeline. | |||||
出版者 | ||||||
出版者 | Nature Research | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2056-7189 | |||||
PubMed番号 | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | PMID | |||||
関連識別子 | info:pmid/31798962 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1038/s41540-019-0119-y | |||||
権利 | ||||||
権利情報 | © 2019 The Author(s). | |||||
情報源 | ||||||
関連名称 | https://creativecommons.org/licenses/by/4.0/ | |||||
関連サイト | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://www.nature.com/articles/s41540-019-0119-y#Abs1 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |