On QSAR-based cardiotoxicity modeling with the expressiveness-enhanced graph learning model and dual-threshold scheme

On QSAR-based cardiotoxicity modeling with the expressiveness-enhanced graph learning model and dual-threshold scheme

Introduction: Given the direct association with malignant ventricular arrhythmias, cardiotoxicity is a major concern in drug design. In the past decades, computational models based on the quantitative structure–activity relationship have been proposed to screen out cardiotoxic compounds and have sho...

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Bibliographic Details
Main Authors: Huijia Wang, Guangxian Zhu, Leighton T. Izu, Ye Chen-Izu, Naoaki Ono, MD Altaf-Ul-Amin, Shigehiko Kanaya, Ming Huang
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-05-01
Series:Frontiers in Physiology
Subjects:
hERG
cardiotoxicity
graph transformer neural network
meta-path
dual-threshold
Online Access:https://www.frontiersin.org/articles/10.3389/fphys.2023.1156286/full

Internet

https://www.frontiersin.org/articles/10.3389/fphys.2023.1156286/full

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