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Updated: Jan 29, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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多目标抑制剂的计算优先级:可解释的QSAR和基于对接的AChE/BACE1双化学型的基于对接的发现

İsa Bozkır1,2, Merve Seda İbişoğlu2,3, İlknur Kayıkçıoğlu Bozkır4

  • 1Department of Medical Services and Techniques, Gumushane Health Services Vocational School, Gumushane University, Gümüşhane, Turkey.

Journal of computer-aided molecular design
|January 28, 2026
PubMed
概括

这项研究开发了可解释的QSAR模型,以确定阿尔茨海默病的双重乙胆酶 (AChE) 和β-分泌酶 (BACE1) 抑制剂. 最好的模型优先考虑具有有希望的中枢神经系统特性和药物相似性的化合物进行进一步测试.

关键词:
这就是阿切.阿尔茨海默氏症是阿尔茨海默氏症的一种疾病.在BACE1中获得了BACE1学位.停靠/ADMET 的时间.双重抑制剂 双重抑制剂可以解释的QSAR.

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