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Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia

PloS one, 2020-11, Vol.15 (11), p.e0234946

2020

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Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

Journal of the American Chemical Society, 2017-01, Vol.139 (1), p.442-452

2017

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New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

Bioorganic & medicinal chemistry, 2006-05, Vol.14 (9), p.3160-3173

2006

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Contributions of the membrane dipole potential to the function of voltage-gated cation channels and modulation by small molecule potentiators

Biochimica et biophysica acta. Biomembranes, 2017-02, Vol.1859 (2), p.177-194

2017

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Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5090-5102

2015

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Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

Current topics in medicinal chemistry, 2016-07, Vol.16 (16), p.1792

2016

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Toward in vivo relevant drug design

Drug discovery today, 2021-03, Vol.26 (3), p.637-650

2021

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Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

Proteins, structure, function, and bioinformatics, 2013-09, Vol.81 (9), p.1509-1526

2013

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Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2642

2017

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Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38[alpha] MAP kinase inhibitors

Proteins, structure, function, and bioinformatics, 2013-09, Vol.81 (9), p.1509

2013

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Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches

Bioorganic & medicinal chemistry letters, 2003-05, Vol.13 (10), p.1829-1835

2003

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Probing the Dynamic Structure–Function and Structure-Free Energy Relationships of the Coronavirus Main Protease with Biodynamics Theory

ACS pharmacology & translational science, 2020-12, Vol.3 (6), p.1111-1143

2020

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Structure-kinetic relationship of carbapenem antibacterials permeating through E. coli OmpC porin

Proteins, structure, function, and bioinformatics, 2014-11, Vol.82 (11), p.2998-3012

2014

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Uncoupling the Structure–Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding

Journal of medicinal chemistry, 2016-06, Vol.59 (12), p.5780-5789

2016

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New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor-like repeat A docking site using WaterMap

Proteins, structure, function, and bioinformatics, 2010-09, Vol.78 (12), p.2571-2586

2010

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Canagliflozin and Cardiovascular and Renal Events in Type 2 Diabetes

The New England journal of medicine, 2017-08, Vol.377 (7), p.644-657

2017

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Efficacy and safety of a fixed-ratio combination of insulin degludec and liraglutide (IDegLira) compared with its components given alone: results of a phase 3, open-label, randomised, 26-week, treat-to-target trial in insulin-naive patients with type 2 diabetes

The lancet. Diabetes & endocrinology, 2014-11, Vol.2 (11), p.885-893

2014

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Efficacy and safety of canagliflozin when used in conjunction with incretin-mimetic therapy in patients with type 2 diabetes

Diabetes, obesity & metabolism, 2016-01, Vol.18 (1), p.82-91

2016

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Efficacy and safety of nebivolol and valsartan as fixed-dose combination in hypertension: a randomised, multicentre study

The Lancet (British edition), 2014-05, Vol.383 (9932), p.1889-1898

2014

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Structure-kinetic relationship of carbapenem antibacterials permeating through E. coli OmpC porin: Carbapenem Structure-Translocation Kinetics Through OmpC

Proteins, structure, function, and bioinformatics, 2014-11, Vol.82 (11), p.2998-3012

2014

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Structural Requirements for Catalysis and Dimerization of Human Methionine Adenosyltransferase I/III

Archives of biochemistry and biophysics, 2000-01, Vol.373 (1), p.56-62

2000

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Twice-daily dosing of a repaglinide/metformin fixed-dose combination tablet provides glycaemic control comparable to rosiglitazone/metformin tablet

Diabetes, obesity & metabolism, 2009-09, Vol.11 (9), p.865-873

2009

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Antibody immunodiversity: a study on the marked specificity difference between two anti-yeast iso-1 cytochrome c monoclonal antibodies whose epitopes are closely related

Journal of Protein Chemistry, 1999-07, Vol.18 (5), p.523-532

1999

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Twice-daily and three-times-daily dosing of a repaglinide/metformin fixed-dose combination tablet provide similar glycaemic control

Diabetes, obesity & metabolism, 2009-10, Vol.11 (10), p.947-952

2009

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The Mechanistic Basis of hERG Blockade and the Proarrhythmic Effects Thereof

Antitargets and Drug Safety, 2015, p.295-328

2015

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Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

Contributions of the membrane dipole potential to the function of voltage-gated cation channels and modulation by small molecule potentiators

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

Toward in vivo relevant drug design

Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38[alpha] MAP kinase inhibitors

Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches

Probing the Dynamic Structure–Function and Structure-Free Energy Relationships of the Coronavirus Main Protease with Biodynamics Theory

Structure-kinetic relationship of carbapenem antibacterials permeating through E. coli OmpC porin

Uncoupling the Structure–Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding

New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor-like repeat A docking site using WaterMap

Canagliflozin and Cardiovascular and Renal Events in Type 2 Diabetes

Efficacy and safety of a fixed-ratio combination of insulin degludec and liraglutide (IDegLira) compared with its components given alone: results of a phase 3, open-label, randomised, 26-week, treat-to-target trial in insulin-naive patients with type 2 diabetes

Efficacy and safety of canagliflozin when used in conjunction with incretin-mimetic therapy in patients with type 2 diabetes

Efficacy and safety of nebivolol and valsartan as fixed-dose combination in hypertension: a randomised, multicentre study

Structure-kinetic relationship of carbapenem antibacterials permeating through E. coli OmpC porin: Carbapenem Structure-Translocation Kinetics Through OmpC

Structural Requirements for Catalysis and Dimerization of Human Methionine Adenosyltransferase I/III

Twice-daily dosing of a repaglinide/metformin fixed-dose combination tablet provides glycaemic control comparable to rosiglitazone/metformin tablet

Antibody immunodiversity: a study on the marked specificity difference between two anti-yeast iso-1 cytochrome c monoclonal antibodies whose epitopes are closely related

Twice-daily and three-times-daily dosing of a repaglinide/metformin fixed-dose combination tablet provide similar glycaemic control

The Mechanistic Basis of hERG Blockade and the Proarrhythmic Effects Thereof

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