The promiscuous binding of pharmaceutical drugs and their transporter-mediated uptake into cells: what we (need to) know and how we can do so
A recent paper in this journal sought to counter evidence for the role of transport proteins in
effecting drug uptake into cells, and questions that transporters can recognize drug …
effecting drug uptake into cells, and questions that transporters can recognize drug …
Progress in computational toxicology
S Ekins - Journal of pharmacological and toxicological methods, 2014 - Elsevier
Introduction: Computational methods have been widely applied to toxicology across
pharmaceutical, consumer product and environmental fields over the past decade. Progress …
pharmaceutical, consumer product and environmental fields over the past decade. Progress …
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 …
Capsule networks showed excellent performance in the classification of hERG blockers/nonblockers
Y Wang, L Huang, S Jiang, Y Wang, J Zou… - Frontiers in …, 2020 - frontiersin.org
Capsule networks (CapsNets), a new class of deep neural network architectures proposed
recently by Hinton et al., have shown a great performance in many fields, particularly in …
recently by Hinton et al., have shown a great performance in many fields, particularly in …
In Silico Assisted Identification, Synthesis, and In Vitro Pharmacological Characterization of Potent and Selective Blockers of the Epilepsy-Associated KCNT1 …
N Iraci, L Carotenuto, T Ciaglia, G Belperio… - Journal of Medicinal …, 2024 - ACS Publications
Gain-of-function (GoF) variants in KCNT1 channels cause severe, drug-resistant forms of
epilepsy. Quinidine is a known KCNT1 blocker, but its clinical use is limited due to severe …
epilepsy. Quinidine is a known KCNT1 blocker, but its clinical use is limited due to severe …
Inhibition of the hERG potassium channel by phenanthrene: a polycyclic aromatic hydrocarbon pollutant
E Al-Moubarak, HA Shiels, Y Zhang, C Du… - Cellular and Molecular …, 2021 - Springer
The lipophilic polycyclic aromatic hydrocarbon (PAH) phenanthrene is relatively abundant in
polluted air and water and can access and accumulate in human tissue. Phenanthrene has …
polluted air and water and can access and accumulate in human tissue. Phenanthrene has …
Structural modeling of hERG channel–drug interactions using Rosetta
AM Emigh Cortez, KR DeMarco, K Furutani… - Frontiers in …, 2023 - frontiersin.org
The human ether-a-go-go-related gene (hERG) not only encodes a potassium-selective
voltage-gated ion channel essential for normal electrical activity in the heart but is also a …
voltage-gated ion channel essential for normal electrical activity in the heart but is also a …
Experimentally validated hERG pharmacophore models as cardiotoxicity prediction tools
JM Kratz, D Schuster, M Edtbauer… - Journal of Chemical …, 2014 - ACS Publications
The goal of this study was to design, experimentally validate, and apply a virtual screening
workflow to identify novel hERG channel blockers. The hERG channel is an important …
workflow to identify novel hERG channel blockers. The hERG channel is an important …
Facilitation of hERG Activation by Its Blocker: A Mechanism to Reduce Drug-Induced Proarrhythmic Risk
K Furutani - International Journal of Molecular Sciences, 2023 - mdpi.com
Modulation of the human Ether-à-go-go-Related Gene (hERG) channel, a crucial voltage-
gated potassium channel in the repolarization of action potentials in ventricular myocytes of …
gated potassium channel in the repolarization of action potentials in ventricular myocytes of …
hERG blockade prediction by combining site identification by ligand competitive saturation and physicochemical properties
The human ether-a-go-go-related gene (hERG) potassium channel is a well-known
contributor to drug-induced cardiotoxicity and therefore is an extremely important target …
contributor to drug-induced cardiotoxicity and therefore is an extremely important target …