相关实验视频

Updated: Sep 11, 2025

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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扩大的数据集和创新的适用性域特征化使ML模型能够可靠地弥合hERG绑定数据差距在各种化学品中的数据差距

Yuxuan Zhang1, Yuwei Liu1, Wenjia Liu1

  • 1Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.

Chemical research in toxicology
|August 15, 2025
PubMed
概括

开发准确的in silico模型来预测与人类以太-to-go-go相关基因 (hERG) 通道的化学结合至关重要. 这项研究提出了一种具有增强适用性领域的新型机器学习方法,确定了超过5,000种潜在的hERG阻断剂.

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