Development of safe drugs: the hERG challenge
Drug‐induced blockade of human ether‐a‐go‐go‐related gene (hERG) remains a major
impediment in delivering safe drugs to the market. Several drugs have been withdrawn from …
impediment in delivering safe drugs to the market. Several drugs have been withdrawn from …
Pushing the boundaries of molecular representation for drug discovery with the graph attention mechanism
Hunting for chemicals with favorable pharmacological, toxicological, and pharmacokinetic
properties remains a formidable challenge for drug discovery. Deep learning provides us …
properties remains a formidable challenge for drug discovery. Deep learning provides us …
Computational investigations of hERG channel blockers: New insights and current predictive models
BO Villoutreix, O Taboureau - Advanced drug delivery reviews, 2015 - Elsevier
Identification of potential human Ether-a-go-go Related-Gene (hERG) potassium channel
blockers is an essential part of the drug development and drug safety process in …
blockers is an essential part of the drug development and drug safety process in …
Coloring molecules with explainable artificial intelligence for preclinical relevance assessment
Graph neural networks are able to solve certain drug discovery tasks such as molecular
property prediction and de novo molecule generation. However, these models are …
property prediction and de novo molecule generation. However, these models are …
Pred‐hERG: A novel web‐accessible computational tool for predicting cardiac toxicity
The blockage of the hERG K+ channels is closely associated with lethal cardiac arrhythmia.
The notorious ligand promiscuity of this channel earmarked hERG as one of the most …
The notorious ligand promiscuity of this channel earmarked hERG as one of the most …
Structure-based prediction of hERG-related cardiotoxicity: A benchmark study
Drug-induced blockade of the human ether-à-go-go-related gene (hERG) channel is today
considered the main cause of cardiotoxicity in postmarketing surveillance. Hence, several …
considered the main cause of cardiotoxicity in postmarketing surveillance. Hence, several …
cardioToxCSM: A Web Server for Predicting Cardiotoxicity of Small Molecules
The design of novel, safe, and effective drugs to treat human diseases is a challenging
venture, with toxicity being one of the main sources of attrition at later stages of …
venture, with toxicity being one of the main sources of attrition at later stages of …
Alarms about structural alerts
Structural alerts are widely accepted in chemical toxicology and regulatory decision support
as a simple and transparent means to flag potential chemical hazards or group compounds …
as a simple and transparent means to flag potential chemical hazards or group compounds …
Deep Learning-driven research for drug discovery: Tackling Malaria
Malaria is an infectious disease that affects over 216 million people worldwide, killing over
445,000 patients annually. Due to the constant emergence of parasitic resistance to the …
445,000 patients annually. Due to the constant emergence of parasitic resistance to the …
Prediction of arrhythmia susceptibility through mathematical modeling and machine learning
At present, the QT interval on the electrocardiographic (ECG) waveform is the most common
metric for assessing an individual's susceptibility to ventricular arrhythmias, with a long QT …
metric for assessing an individual's susceptibility to ventricular arrhythmias, with a long QT …