相关实验视频

Updated: Jul 12, 2025

High-Throughput Cardiotoxicity Screening Using Mature Human Induced Pluripotent Stem Cell-Derived Cardiomyocyte Monolayers

High-Throughput Cardiotoxicity Screening Using Mature Human Induced Pluripotent Stem Cell-Derived Cardiomyocyte Monolayers

Published on: March 24, 2023

对hERG,Nav1.5和Cav1.2心脏毒性预测的小分子特征表示的基准测试

Issar Arab^1,2, Kristof Egghe¹, Kris Laukens^1,2

¹Department of Computer Science, University of Antwerp, 2020 Antwerp, Belgium.

Journal of chemical information and modeling

|October 23, 2023

概括

早期预测药物诱导的心脏毒性至关重要. 一个新的深度学习工具CToxPred准确地识别了候选药物中的潜在心脏离子通道阻塞剂 (hERG,Cav1.2,Nav1.5).

科学领域:

计算化学是一种计算化学.
药理学药理学是一个学科.
药物发现药物发现

背景情况:

药物开发面临的挑战是识别具有安全药理和药理动力学特征的化合物.
药物诱导的心脏毒性,特别是心脏离子通道的抑制,如hERG,Cav1.2和Nav1.5,是药物戒断的主要原因.
早期预测心脏毒性对于减轻心血管风险和减少晚期失败至关重要.

研究的目的:

开发和验证深度学习框架,用于预测候选药物的心脏毒性.
评估不同分子特征表示用于心脏毒性预测的有效性.
引入一个全面的数据集和一个开源工具,用于预测药物非向性心脏毒性.

主要方法:

使用深度学习框架来预测心脏毒性.
三种特征表示被比较:分子指纹,描述符和基于图形的数值表示.
为三个关键的心脏离子通道创建了一个新的培训和评估数据集框架:hERG,Cav1.2和Nav1.5.5.

主要成果:

该研究严格对不同分子表示的预测性能进行了比较.
为训练预测模型策划了一个全面的数据集.
开发的CToxPred工具证明了对小分子心脏毒性的强有力的预测能力.

结论:

对心脏毒性的早期计算预测是可行的,并且在药物发现中至关重要.
CToxPred工具为识别潜在的心脏毒药候选药物提供了宝贵的资源.
CToxPred的开源可用性促进了药物安全性评估的更广泛采用和进步.

更多相关视频

Measurement of Heart Contractility in Isolated Adult Human Primary Cardiomyocytes

Measurement of Heart Contractility in Isolated Adult Human Primary Cardiomyocytes

Published on: August 9, 2022

Laser-Induced Action Potential-Like Measurements of Cardiomyocytes on Microelectrode Arrays for Increased Predictivity of Safety Pharmacology

Laser-Induced Action Potential-Like Measurements of Cardiomyocytes on Microelectrode Arrays for Increased Predictivity of Safety Pharmacology

Published on: September 13, 2022

相关概念视频

Patch Clamp

Patch Clamp

Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
In this method, a glass micropipette containing electrolyte solution is tightly sealed against a small portion of the cell membrane. As a result, a patch of the cell...