Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship
The paper presents a comprehensive overview of the use of artificial intelligence (AI)
systems in drug design. Neural networks, which are one of the systems employed in AI, are …
systems in drug design. Neural networks, which are one of the systems employed in AI, are …
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 …
Computational determination of hERG-related cardiotoxicity of drug candidates
HM Lee, MS Yu, SR Kazmi, SY Oh, KH Rhee… - BMC …, 2019 - Springer
Background Drug candidates often cause an unwanted blockage of the potassium ion
channel of the human ether-a-go-go-related gene (hERG). The blockage leads to long QT …
channel of the human ether-a-go-go-related gene (hERG). The blockage leads to long QT …
DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity
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 …
compounds causes a prolonged QT interval that can lead to severe cardiotoxicity and is a …
ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage
S Wang, Y Li, J Wang, L Chen, L Zhang… - Molecular …, 2012 - ACS Publications
Inhibition of the human ether-a-go-go related gene (hERG) potassium channel may result in
QT interval prolongation, which causes severe cardiac side effects and is a major problem in …
QT interval prolongation, which causes severe cardiac side effects and is a major problem in …
Tuning HERG out: antitarget QSAR models for drug development
Several non-cardiovascular drugs have been withdrawn from the market due to their
inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and …
inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and …
Structure–activity relationships, ligand efficiency, and lipophilic efficiency profiles of benzophenone-type inhibitors of the multidrug transporter P-glycoprotein
I Jabeen, K Pleban, U Rinner, P Chiba… - Journal of medicinal …, 2012 - ACS Publications
The drug efflux pump P-glycoprotein (P-gp) has been shown to promote multidrug
resistance (MDR) in tumors as well as to influence ADME properties of drug candidates …
resistance (MDR) in tumors as well as to influence ADME properties of drug candidates …
Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases
MR Doddareddy, EC Klaasse, Shagufta… - …, 2010 - Wiley Online Library
Ligand‐based in silico hERG models were generated for 2 644 compounds using linear
discriminant analysis (LDA) and support vector machines (SVM). As a result, the dataset …
discriminant analysis (LDA) and support vector machines (SVM). As a result, the dataset …
The challenges involved in modeling toxicity data in silico: a review
MP Gleeson, S Modi, A Bender… - Current …, 2012 - ingentaconnect.com
The percentage of failures in late pharmaceutical development due to toxicity has increased
dramatically over the last decade or so, resulting in increased demand for new methods to …
dramatically over the last decade or so, resulting in increased demand for new methods to …
In Silico Prediction of hERG Inhibition
Y Jing, A Easter, D Peters, N Kim… - Future medicinal …, 2015 - Taylor & Francis
The voltage-gated potassium channel encoded by hERG carries a delayed rectifying
potassium current (IKr) underlying repolarization of the cardiac action potential …
potassium current (IKr) underlying repolarization of the cardiac action potential …