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Updated: Jun 7, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

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结合化学语言模型和结构-活动关系矩阵形式主义,以生成具有核心结构和替代物修饰的强效化合物的生成设计

Hengwei Chen1,2, Jürgen Bajorath1,2

  • 1Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, University of Bonn, Friedrich-Hirzebruch-Allee 5/6, D-53115 Bonn, Germany.

Journal of chemical information and modeling
|November 15, 2024
PubMed
概括

这项研究引入了一种新的计算方法,结合化学语言模型和SAR矩阵来设计强大的新药类型. 这种方法有助于药物化学家有效地探索结构-活性关系,以优化化合物开发.

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