@inproceedings{3fd404b480c44a7984e010595a1ef12f,
title = "Cardiotoxicity Prediction Based on Integreted hERG Database with Molecular Convolution Model",
abstract = "Cardiotoxicity caused by drug candidates and chemical compounds that block hERG channels may lead to malignant ventricular arrhythmias and even sudden cardiac death (SCD). Various in-silico models have been built to predict the cardiotoxicity during early stages of drug design. The largest public database of hERG-related compounds by integrating several major databases has been constructed recently, which made it possible to build more sophisticated machine learning models for accurate prediction of cardiotoxicity. Here we developed a novel molecular graph convolution neural network (MGCNN) model, based on the new integrated database. The MGCNN models were built by altering the number of graph convolutional layers (GC) from 1 to 5. A random forest (RF) model input with the extended-connectivity fingerprint (ECFP) of different maximal radii (1 ∼ 5) was built to enable a direct comparison with the MCGNN models. We found that the MGCNN model with 2 GCs has the best performance in terms of the ROC-AUC-score (0.84), whereas the RF model input with ECFP has a stable performance (0.77 ∼ 0.80) over the preset radii. The machine learning models promise a potential new approach for harnessing the big data to achieve accurate prediction of drug cardiotoxicity.",
keywords = "Cardiotoxicity, extended-connectivity fingerprint, hERG, molecular graph convolution neural network",
author = "Jieying Hu and Ming Huang and Naoaki Ono and Ye Chen-Izu and Izu, {Leighton T.} and Shigehiko Kanaya",
year = "2019",
month = nov,
doi = "10.1109/BIBM47256.2019.8983163",
language = "English (US)",
series = "Proceedings - 2019 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2019",
publisher = "Institute of Electrical and Electronics Engineers Inc.",
pages = "1500--1503",
editor = "Illhoi Yoo and Jinbo Bi and Hu, {Xiaohua Tony}",
booktitle = "Proceedings - 2019 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2019",
note = "2019 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2019 ; Conference date: 18-11-2019 Through 21-11-2019",
}