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Updated: Jul 11, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
00:05

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

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利用来自广泛的连接体库的异构原子类型和数量来开发使用基于机器学习的分类器的新型hERG阻断器QSAR模型.

Safa Haddad1,2, Lalehan Oktay1,2, Ismail Erol1,2

  • 1Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul 34353, Turkey.

ACS omega
|November 6, 2023
PubMed
概括

这项研究确定了药物分子中的关键异构原子,这些异构原子阻断了人类以太-去-去-去相关基因 (hERG) 通道,这对于预防长QT综合征 (LQTS) 等心血管风险至关重要. 了解这些相互作用有助于开发更安全的药物.

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