Novel Bayesian classification models for predicting compounds blocking hERG potassium channels

Allocryptopine and benzyltetrahydropalmatine block hERG potassium channels expressed in HEK293 cells

(2013) Kun Lin et al.   ACTA PHARMACOLOGICA SINICA

hERG channel function: beyond long QT

(2013) Joseph J Babcock et al.   ACTA PHARMACOLOGICA SINICA

Recent Developments in Computational Prediction of hERG Blockage

(2013) Sichao Wang et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

(2012) Sichao Wang et al.   MOLECULAR PHARMACEUTICS

Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches

(2012) Sheng Tian et al.   MOLECULAR PHARMACEUTICS

A Comprehensive Support Vector Machine Binary hERG Classification Model Based on Extensive but Biased End Point hERG Data Sets

(2011) Meng-yu Shen et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling

(2011) Lei Du-Cuny et al.   Journal of Chemical Information and Modeling

Predicting the potency of hERG K+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models

(2011) Yayu Tan et al.   JOURNAL OF MOLECULAR MODELING

ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques

(2011) Lei Chen et al.   MOLECULAR PHARMACEUTICS

Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition

(2010) Michael Zientek et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases

(2010) Munikumar R. Doddareddy et al.   ChemMedChem

In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage

(2010) Bo-Han Su et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

ChemProt: a disease chemical biology database

(2010) O. Taboureau et al.   NUCLEIC ACIDS RESEARCH

hERG-related drug toxicity and models for predicting hERG liability and QT prolongation

(2009) Emanuel Raschi et al.   Expert Opinion on Drug Metabolism & Toxicology

Fragment-Based Prediction of the Clinical Occurrence of Long QT Syndrome and Torsade de Pointes

(2009) Matthew Clark et al.   Journal of Chemical Information and Modeling

Side Chain Flexibilities in the Human Ether-a-go-go Related Gene Potassium Channel (hERG) Together with Matched-Pair Binding Studies Suggest a New Binding Mode for Channel Blockers

(2009) Ulrich Zachariae et al.   JOURNAL OF MEDICINAL CHEMISTRY

A binary QSAR model for classification of hERG potassium channel blockers

(2008) Khac-Minh Thai et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Shape Signatures: New Descriptors for Predicting Cardiotoxicity In Silico

(2008) Dmitriy S. Chekmarev et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Global Bayesian Models for the Prioritization of Antitubercular Agents

(2008) Philip Prathipati et al.   Journal of Chemical Information and Modeling

hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors

(2008) Qiyuan Li et al.   MOLECULAR PHARMACEUTICS

A Composite Model for hERG Blockade

(2007) Christian Kramer et al.   ChemMedChem