Related references
Note: Only part of the references are listed.CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles
Abdul Karim et al.
JOURNAL OF CHEMINFORMATICS (2021)
Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations
Wan Xiang Shen et al.
NATURE MACHINE INTELLIGENCE (2021)
DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity
Jae Yong Ryu et al.
BIOINFORMATICS (2020)
A Deep Learning Approach to Antibiotic Discovery
Jonathan M. Stokes et al.
CELL (2020)
hERG-Att: Self-attention-based deep neural network for predicting hERG blockers
Hyunho Kim et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2020)
Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the Big Data Era
Vishal B. Siramshetty et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity
Chuipu Cai et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II
Keiji Ogura et al.
SCIENTIFIC REPORTS (2019)
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition
Sabrina Jaeger et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
Vishal B. Siramshetty et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Construction of an integrated database for hERG blocking small molecules
Tomohiro Sato et al.
PLOS ONE (2018)
MoleculeNet: a benchmark for molecular machine learning
Zhenqin Wu et al.
CHEMICAL SCIENCE (2018)
Mordred: a molecular descriptor calculator
Hirotomo Moriwaki et al.
JOURNAL OF CHEMINFORMATICS (2018)
Prediction of hERG Liability - Using SVM Classification, Bootstrapping and Jackknifing
Hongmao Sun et al.
MOLECULAR INFORMATICS (2017)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
PubChem BioAssay: 2017 update
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2017)
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
Michael K. Gilson et al.
NUCLEIC ACIDS RESEARCH (2016)
ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches
Shuangquan Wang et al.
MOLECULAR PHARMACEUTICS (2016)
Taking the Human Out of the Loop: A Review of Bayesian Optimization
Bobak Shahriari et al.
PROCEEDINGS OF THE IEEE (2016)
In silico prediction of hERG potassium channel blockage by chemical category approaches
Chen Zhang et al.
TOXICOLOGY RESEARCH (2016)
Computational investigations of hERG channel blockers: New insights and current predictive models
Bruno O. Villoutreix et al.
ADVANCED DRUG DELIVERY REVIEWS (2015)
Novel Bayesian classification models for predicting compounds blocking hERG potassium channels
Li-li Liu et al.
ACTA PHARMACOLOGICA SINICA (2014)
A survey on feature selection methods
Girish Chandrashekar et al.
COMPUTERS & ELECTRICAL ENGINEERING (2014)
Allosteric modulators of the hERG K+ channel Radioligand binding assays reveal allosteric characteristics of dofetilide analogs
Zhiyi Yu et al.
TOXICOLOGY AND APPLIED PHARMACOLOGY (2014)
A Few Useful Things to Know About Machine Learning
Pedro Domingos
COMMUNICATIONS OF THE ACM (2012)
Variability in docking success rates due to dataset preparation
Christopher R. Corbeil et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage
Sichao Wang et al.
MOLECULAR PHARMACEUTICS (2012)
Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity
Nicolas Levoin et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2011)
State-of-the-art automated patch clamp devices: heat activation, action potentials, and high throughput in ion channel screening
Sonja Stoelzle et al.
FRONTIERS IN PHARMACOLOGY (2011)
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)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Role of hERG potassium channel assays in drug development
Birgit T. Priest et al.
CHANNELS (2008)
hERG potassium channels and cardiac arrhythmia
MC Sanguinetti et al.
NATURE (2006)
Evaluation of a high-throughput fluorescence assay method for hERG potassium channel inhibition
A Dorn et al.
JOURNAL OF BIOMOLECULAR SCREENING (2005)
Physicochemical features of the hERG channel drug binding site
D Fernandez et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2004)
Reoptimization of MDL keys for use in drug discovery
JL Durant et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
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)
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)
Share Paper
