Machine learning in arrhythmia and electrophysiology
Machine learning (ML), a branch of artificial intelligence, where machines learn from big
data, is at the crest of a technological wave of change swee** society. Cardiovascular …
data, is at the crest of a technological wave of change swee** society. Cardiovascular …
Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
Investigating cardiotoxicity related with hERG channel blockers using molecular fingerprints and graph attention mechanism
T Wang, J Sun, Q Zhao - Computers in biology and medicine, 2023 - Elsevier
Human ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big
concern during drug development in the pharmaceutical industry. Failure or inhibition of …
concern during drug development in the pharmaceutical industry. Failure or inhibition of …
HergSPred: accurate classification of hERG blockers/nonblockers with machine-learning models
The human ether-à-go-go-related gene (hERG) K+ channel plays an important role in
cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome …
cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome …
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery
I Ponzoni, JA Páez Prosper… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Artificial intelligence (AI) is having a growing impact in many areas related to drug discovery.
However, it is still critical for their adoption by the medicinal chemistry community to achieve …
However, it is still critical for their adoption by the medicinal chemistry community to achieve …
Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?
Q Lv, F Zhou, X Liu, L Zhi - Bioorganic Chemistry, 2023 - Elsevier
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for
identifying targets and develo** new drugs. Integrating AI techniques significantly reduces …
identifying targets and develo** new drugs. Integrating AI techniques significantly reduces …
Machine learning models for classification tasks related to drug safety
In this review, we outline the current trends in the field of machine learning-driven
classification studies related to ADME (absorption, distribution, metabolism and excretion) …
classification studies related to ADME (absorption, distribution, metabolism and excretion) …
BayeshERG: a robust, reliable and interpretable deep learning model for predicting hERG channel blockers
Unintended inhibition of the human ether-à-go-go-related gene (hERG) ion channel by
small molecules leads to severe cardiotoxicity. Thus, hERG channel blockage is a significant …
small molecules leads to severe cardiotoxicity. Thus, hERG channel blockage is a significant …
IDL-PPBopt: a strategy for prediction and optimization of human plasma protein binding of compounds via an interpretable deep learning method
The prediction and optimization of pharmacokinetic properties are essential in lead
optimization. Traditional strategies mainly depend on the empirical chemical rules from …
optimization. Traditional strategies mainly depend on the empirical chemical rules from …
In silico prediction of hERG blockers using machine learning and deep learning approaches
Y Chen, X Yu, W Li, Y Tang… - Journal of Applied …, 2023 - Wiley Online Library
The human ether‐à‐go‐go‐related gene (hERG) is associated with drug cardiotoxicity. If the
hERG channel is blocked, it will lead to prolonged QT interval and cause sudden death in …
hERG channel is blocked, it will lead to prolonged QT interval and cause sudden death in …