相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Investigation of miscellaneous hERG inhibition in large diverse compound collection using automated patch-clamp assay
Hai-bo Yu et al.
ACTA PHARMACOLOGICA SINICA (2016)
General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers
Patric Schyman et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
New potential binding determinant for hERG channel inhibitors
P. Saxena et al.
SCIENTIFIC REPORTS (2016)
Computational investigations of hERG channel blockers: New insights and current predictive models
Bruno O. Villoutreix et al.
ADVANCED DRUG DELIVERY REVIEWS (2015)
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets
Isidro Cortes-Ciriano et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Overcoming Mutagenicity and Ion Channel Activity: Optimization of Selective Spleen Tyrosine Kinase Inhibitors
J. Michael Ellis et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
An analysis of the attrition of drug candidates from four major pharmaceutical companies
Michael J. Waring et al.
NATURE REVIEWS DRUG DISCOVERY (2015)
Global Analysis Reveals Families of Chemical Motifs Enriched for hERG Inhibitors
Fang Du et al.
PLOS ONE (2015)
Novel Bayesian classification models for predicting compounds blocking hERG potassium channels
Li-li Liu et al.
ACTA PHARMACOLOGICA SINICA (2014)
Tuning hERG Out: Antitarget QSAR Models for Drug Development
Rodolpho C. Braga et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2014)
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block
Christopher E. Dempsey et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Count on kappa
Paul Czodrowski
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty
Christian Kramer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
The ChEMBL bioactivity database: an update
A. Patricia Bento et al.
NUCLEIC ACIDS RESEARCH (2014)
Early identification of hERG liability in drug discovery programs by automated patch clamp
Timm Danker et al.
FRONTIERS IN PHARMACOLOGY (2014)
Recent Developments in Computational Prediction of hERG Blockage
Sichao Wang et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2013)
hERG Me Out
Paul Czodrowski
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Removal of Human Ether-a-go-go Related Gene (hERG) K+ Channel Affinity through Rigidity: A Case of Clofilium Analogues
Julien Louvel et al.
JOURNAL OF MEDICINAL CHEMISTRY (2013)
Development of a high-throughput electrophysiological assay for the human ether-a-go-go related potassium channel hERG
Daniel J. Gillie et al.
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2013)
Variability in high-throughput ion-channel screening data and consequences for cardiac safety assessment
Ryan C. Elkins et al.
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2013)
Gradient boosting machines, a tutorial
Alexey Natekin et al.
FRONTIERS IN NEUROROBOTICS (2013)
Marine Algal Toxin Azaspiracid Is an Open-State Blocker of hERG Potassium Channels
Michael J. Twiner et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2012)
Understanding of Molecular Substructures that Contribute to hERG K+ Channel Blockade: Synthesis and Biological Evaluation of E-4031 Analogues
Maris Vilums et al.
CHEMMEDCHEM (2012)
Computational Design and Discovery of Minimally Structured hERG Blockers
Andrea Cavalli et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability
Fabio Broccatelli et al.
MOLECULAR PHARMACEUTICS (2012)
hERG K+ CHANNELS: STRUCTURE, FUNCTION, AND CLINICAL SIGNIFICANCE
Jamie I. Vandenberg et al.
PHYSIOLOGICAL REVIEWS (2012)
pROC: an open-source package for R and S plus to analyze and compare ROC curves
Xavier Robin et al.
BMC BIOINFORMATICS (2011)
Drug-induced hERG Block and Long QT Syndrome
Harry J. Witchel
CARDIOVASCULAR THERAPEUTICS (2011)
Integrated risk assessment and predictive value to humans of non-clinical repolarization assays
Robert M. Wallis
BRITISH JOURNAL OF PHARMACOLOGY (2010)
Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases
Munikumar R. Doddareddy et al.
CHEMMEDCHEM (2010)
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
George Papadatos et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
Paul Gleeson et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2009)
Optimization of piperidin-4-yl-urea-containing melanin-concentrating hormone receptor 1 (MCH-R1) antagonists: Reducing hERG-associated liabilities
Susanne Berglund et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)
Collation, assessment and analysis of literature in vitro data on hERG receptor blocking potency for subsequent modeling of drugs' cardiotoxic properties
Sebastian Polak et al.
JOURNAL OF APPLIED TOXICOLOGY (2009)
Role of hERG potassium channel assays in drug development
Birgit T. Priest et al.
CHANNELS (2008)
hERG potassium channels and the structural basis of drug-induced arrhythmias
John S. Mitcheson
CHEMICAL RESEARCH IN TOXICOLOGY (2008)
A working guide to boosted regression trees
J. Elith et al.
JOURNAL OF ANIMAL ECOLOGY (2008)
Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies
Matteo Masetti et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Generation of a set of simple, interpretable ADMET rules of thumb
M. Paul Gleeson
JOURNAL OF MEDICINAL CHEMISTRY (2008)
Drug block of the hERG potassium channel: Insight from modeling
Phillip J. Stansfeld et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2007)
Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel
David H. Singleton et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
Claire L. Gavaghan et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
A quantitative assessment of hERG liability as a function of lipophilicity
Michael J. Waring et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2007)
Assessing hERG channel inhibition using PatchXpress
Justin Q. Ly et al.
CLINICS IN LABORATORY MEDICINE (2007)
Common pharmacophores for uncharged human ether-a-go-go-related gene (hERG) blockers
Alex M. Aronov
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Inhibitory effect of carboxylic acid group on hERG binding
Bing-Yan Zhu et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2006)
Medicinal chemistry of hERG optimizations: Highlights and hang-ups
Craig Jamieson et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
hERG potassium channels and cardiac arrhythmia
MC Sanguinetti et al.
NATURE (2006)
Synthesis of the first sulfur-35-labeled hERG radioligand
CE Raab et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2006)
An introduction to ROC analysis
Tom Fawcett
PATTERN RECOGNITION LETTERS (2006)
Exploring blocker binding to a homology model of the open hERG K+ channel using docking and molecular dynamics methods
F Österberg et al.
FEBS LETTERS (2005)
Greater than the sum of its parts: Combining models for useful ADMET prediction
SE O'Brien et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Characterization of a hERG screen using the IonWorks HT: Comparison to a hERG rubidium efflux screen
S Sorota et al.
ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES (2005)
Predictive in silico modeling for hERG channelblockers
MM Aronov
DRUG DISCOVERY TODAY (2005)
A model for identifying HERG K+ channel blockers
AM Aronov et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2004)
Physicochemical features of the hERG channel drug binding site
D Fernandez et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2004)
Validation of a [3H]astemizole binding assay in HEK293 cells expressing HERG K+ channels
PJS Chiu et al.
JOURNAL OF PHARMACOLOGICAL SCIENCES (2004)
The impact of drug-induced qt interval prolongation on drug discovery and development
B Fermini et al.
NATURE REVIEWS DRUG DISCOVERY (2003)
Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches
RA Pearlstein et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2003)
Relationships between preclinical cardiac electrophysiology, clinical QT interval prolongation and torsade de pointes for a broad range of drugs: evidence for a provisional safety margin in drug development
WS Redfern et al.
CARDIOVASCULAR RESEARCH (2003)
Toward a pharmacophore for drugs inducing the long QT syndrome:: Insights from a CoMFA study of HERG K+ channel blockers
A Cavalli et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Molecular properties that influence the oral bioavailability of drug candidates
DF Veber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel
S Ekins et al.
JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS (2002)
Greedy function approximation: A gradient boosting machine
JH Friedman
ANNALS OF STATISTICS (2001)
A structural basis for drug-induced long QT syndrome
JS Mitcheson et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
P Ertl et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)