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Artificial intelligence approaches for anti-addiction drug discovery.

Digit Discov
Chen D, Jiang J, Hayes N, Su Z, Wei GW.
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Revisiting the hERG safety margin after 20 years of routine hERG screening.

Journal of Pharmacological and Toxicological Methods, 2020
It has been two decades since screening new molecules and potential clinical drug candidates against the hERG potassium channel became a routine part of safety pharmacology. The earliest heuristic for what was an adequate safety margin to separate molecules with a potential liability to cause the arrhythmia torsade de pointes (TdP) from those with no ...
D. Leishman, Matthew M. Abernathy, Evan B. Wang   +2 more
semanticscholar   +4 more sources

In silico prediction of hERG blockers using machine learning and deep learning approaches

Journal of Applied Toxicology, 2023
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 severe cases.
Yuanting Chen, Xinxin Yu, Weihua Li, Yun Tang, Guixia Liu   +4 more
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HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models

Journal of Chemical Information and Modeling, 2022
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 (LQTS) and even sudden cardiac death.
Xudong Zhang, Jun Mao, Min Wei, Yifei Qi, John Z. H. Zhang   +4 more
semanticscholar   +1 more source

Optimization of TopoIV Potency, ADMET Properties, and hERG Inhibition of 5-Amino-1,3-dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with In Vivo Efficacy against MRSA.

Journal of Medicinal Chemistry, 2021
Novel bacterial topoisomerase inhibitors (NBTIs) are among the most promising new antibiotics in preclinical/clinical development. We previously reported dioxane-linked NBTIs with potent antistaphylococcal activity and reduced hERG inhibition, a key ...
Yanran Lu, Sandip Vibhute, Linsen Li, A. Okumu, S. C. Ratigan, S. Nolan, Jonathan L. Papa, Chelsea A. Mann, Anthony English, Anna Chen, Justin T. Seffernick, Bryan J. Koci, Leonard R. Duncan, Brieanna M Roth, J. Cummings, R. Slayden, S. Lindert, C. McElroy, D. Wozniak, J. Yalowich, Mark J. Mitton-Fry   +20 more
semanticscholar   +1 more source

DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity

Bioinform., 2020
MOTIVATION Blockade of the human ether-à-go-go-related gene (hERG) channel by small compounds causes a prolonged QT interval that can lead to severe cardiotoxicity and is a major cause of the many failures in drug development.
J. Ryu, Mi Young Lee, J. H. Lee, B. Lee, K. Oh   +4 more
semanticscholar   +1 more source

A Composite Model for hERG Blockade [PDF]

ChemMedChem, 2008
AbstracthERG blockade is one of the major toxicological problems in lead structure optimization. Reliable ligand‐based in silico models for predicting hERG blockade therefore have considerable potential for saving time and money, as patch‐clamp measurements are very expensive and no crystal structures of the hERG‐encoded channel are available.
Timothy Clark, Christian Kramer, Christian Kramer, Jan M. Kriegl, Bernd Beck   +4 more
openaire   +3 more sources

Pathways of HERG inactivation

American Journal of Physiology-Heart and Circulatory Physiology, 1999
The rapid, repolarizing K+ current in cardiomyocytes ( I Kr) has unique inwardly rectifying properties that contribute importantly to the downstroke of the cardiac action potential. The human ether-à-go-go-related gene ( HERG) expresses a macroscopic current virtually identical to I Kr, but a description of the single-channel properties that cause ...
Antonio E. Lacerda, Arthur M. Brown, Johann Kiehn   +2 more
openaire   +3 more sources

HERG Sequence Correction

Science, 1996
Since our 7 July 1995 report “HERG, a human inward rectifier in the voltage-gated potassium channel family” was published ([1][1]), two previously undetected differences between our expression clone and the published nucleotide sequence ([2][2]) have been identified: T593A, yielding amino acid change V198E; and C605T, yielding P202L.
Barry Ganetzky, Jeffrey W. Warmke, Matthew C. Trudeau, Gail A. Robertson   +3 more
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EFFECT OF HERG CURRENT BY DRUGS IN hERG TRAFFICKING MUTANTS

Journal of Pharmacological and Toxicological Methods, 2007
Mutations in the potassium channel encoded by the human ether-a-go-go-related gene (hERG) have been linked to inherited long QT syndrome (LQTS), a cardiac disease associated with an increased susceptibility to life-threatening ventricular arrhythmias and sudden death. Among these mutations, LQT2 mutation caused in cyclic nucleotide binding domain (CNBD)
Ki-Suk Kim, Sang-Joon Park, Hankwang Na, Hae-Sung Park, Eun-Joo Kim   +4 more
openaire   +2 more sources