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Updated: Jul 11, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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动力预测的解剖学,重点关注具有越来越大的动力差异的结构类型,包括活动悬崖

Tiago Janela1, Jürgen Bajorath1,2

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

Journal of chemical information and modeling
|November 9, 2023
PubMed
概括

准确的化合物功效预测是具有挑战性的,特别是对于活动悬崖 (ACs). 使用匹配分子对 (MMP) 的新测试系统显示,预测错误随着强度差异的增加而增加,突出了药物设计的局限性.

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