Learning molecular representations for medicinal chemistry: miniperspective
The accurate modeling and prediction of small molecule properties and bioactivities depend
on the critical choice of molecular representation. Decades of informatics-driven research …
on the critical choice of molecular representation. Decades of informatics-driven research …
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 Several drugs have been withdrawn from …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 Several drugs have been withdrawn from …
An update on the structure of hERG
The human voltage-sensitive K+ channel hERG plays a fundamental role in cardiac action
potential repolarization, effectively controlling the QT interval of the electrocardiogram …
potential repolarization, effectively controlling the QT interval of the electrocardiogram …
[HTML][HTML] Untangling mechanisms of crude oil toxicity: linking gene expression, morphology and PAHs at two developmental stages in a cold-water fish
E Sørhus, CE Donald, D Da Silva, A Thorsen… - Science of the Total …, 2021 - Elsevier
Early life stages of fish are highly sensitive to crude oil exposure and thus, short term
exposures during critical developmental periods could have detrimental consequences for …
exposures during critical developmental periods could have detrimental consequences for …
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 …
Recent approaches to medicinal chemistry and therapeutic potential of dipeptidyl peptidase-4 (DPP-4) inhibitors
BD Patel, MD Ghate - European journal of medicinal chemistry, 2014 - Elsevier
Abstract Dipeptidyl peptidase-4 (DPP-4) is one of the widely explored novel targets for Type
2 diabetes mellitus (T2DM) currently. Research has been focused on the strategy to …
2 diabetes mellitus (T2DM) currently. Research has been focused on the strategy to …
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 …
Revealing molecular determinants of hERG blocker and activator binding
CJ Dickson, C Velez-Vega, JS Duca - Journal of chemical …, 2019 - ACS Publications
The Kv11. 1 potassium channel, encoded by the human ether-a-go-go-related gene (hERG),
plays an essential role in the cardiac action potential. hERG blockade by small molecules …
plays an essential role in the cardiac action potential. hERG blockade by small molecules …
Structural implications of hERG K+ channel block by a high-affinity minimally structured blocker
MV Helliwell, Y Zhang, A El Harchi, C Du… - Journal of Biological …, 2018 - ASBMB
Cardiac potassium channels encoded by human ether-à-go-go–related gene (hERG) are
major targets for structurally diverse drugs associated with acquired long QT syndrome. This …
major targets for structurally diverse drugs associated with acquired long QT syndrome. This …
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
S Kalyaanamoorthy, SM Lamothe, X Hou, TC Moon… - Scientific reports, 2020 - nature.com
Off-target interactions of drugs with the human ether-à-go-go related gene 1 (hERG1)
channel have been associated with severe cardiotoxic conditions leading to the withdrawal …
channel have been associated with severe cardiotoxic conditions leading to the withdrawal …