Molecular Docking Guided Grid-Independent Descriptor Analysis to Probe the Impact of Water Molecules on Conformational Changes of hERG Inhibitors in Drug Trapping Phenomenon

Design, synthesis, and structure-activity relationships of novel imidazo[4,5-c]pyridine derivatives as potent non-nucleoside inhibitors of hepatitis C virus NS5B

(2018) Moyi Liu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Molecular determinants of loperamide and N -desmethyl loperamide binding in the hERG cardiac K + channel

(2018) Roy J. Vaz et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural implications of hERG K+channel block by a high-affinity minimally structured blocker

(2018) Matthew V. Helliwell et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities

(2018) Saba Munawar et al.   Frontiers in Pharmacology

Discovery of benzimidazole derivatives as modulators of mitochondrial function: A potential treatment for Alzheimer's disease

(2017) TaeHun Kim et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structural investigation of vesnarinone at the pore domains of open and open-inactivated states of hERG1 K + channel

(2017) Gülru Kayık et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Development of Safe Drugs: The hERG Challenge

(2017) Subha Kalyaanamoorthy et al.   MEDICINAL RESEARCH REVIEWS

Towards a Structural View of Drug Binding to hERG K + Channels

(2017) Jamie I. Vandenberg et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Prediction of hERG Liability - Using SVM Classification, Bootstrapping and Jackknifing

(2016) Hongmao Sun et al.   Molecular Informatics

Development of 4-Heteroarylamino-1′-azaspiro[oxazole-5,3′-bicyclo[2.2.2]octanes] as α7 Nicotinic Receptor Agonists

(2016) Matthew D. Hill et al.   ACS Medicinal Chemistry Letters

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

(2016) Alice E. Williamson et al.   ACS Central Science

Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules

(2014) Peter Schmidtke et al.   Journal of Chemical Information and Modeling

A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

(2014) Anwar Anwar-Mohamed et al.   TOXICOLOGY LETTERS

Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

(2013) Adam Biela et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding

(2012) Serdar Durdagi et al.   Journal of Chemical Information and Modeling

Computational Design and Discovery of “Minimally Structured” hERG Blockers

(2012) Andrea Cavalli et al.   JOURNAL OF MEDICINAL CHEMISTRY

The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models

(2012) Maja D. Vitorović-Todorović et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

hERG K+ Channels: Structure, Function, and Clinical Significance

(2012) Jamie I. Vandenberg et al.   PHYSIOLOGICAL REVIEWS

An introduction to QT interval prolongation and non-clinical approaches to assessing and reducing risk

(2010) CE Pollard et al.   BRITISH JOURNAL OF PHARMACOLOGY

Toward a Consensus Model of the hERG Potassium Channel

(2010) Anna Stary et al.   ChemMedChem

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

hERG Potassium Channels and the Structural Basis of Drug-Induced Arrhythmias

(2008) John S. Mitcheson   CHEMICAL RESEARCH IN TOXICOLOGY

Development and Validation of AMANDA, a New Algorithm for Selecting Highly Relevant Regions in Molecular Interaction Fields

(2008) Ángel Durán et al.   Journal of Chemical Information and Modeling

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations

(2008) Yuqing Deng et al.   JOURNAL OF CHEMICAL PHYSICS

The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area

(2008) Paul Labute   JOURNAL OF COMPUTATIONAL CHEMISTRY

The hERG K+ channel: target and antitarget strategies in drug development

(2008) Emanuel Raschi et al.   PHARMACOLOGICAL RESEARCH

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies

(2007) Matteo Masetti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY