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Model of P‑Glycoprotein Ligand Binding and Validation with Efflux Substrate Matched Pairs

Journal of medicinal chemistry, 2024-04, Vol.67 (7), p.5854-5865

2024

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Effects of MTX-23, a Novel PROTAC of Androgen Receptor Splice Variant-7 and Androgen Receptor, on CRPC Resistant to Second-Line Antiandrogen Therapy

Molecular cancer therapeutics, 2021-03, Vol.20 (3), p.490-499

2021

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Proarrhythmic mechanisms of the common anti-diarrheal medication loperamide: revelations from the opioid abuse epidemic

Naunyn-Schmiedeberg's archives of pharmacology, 2016-10, Vol.389 (10), p.1133-1137

2016

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Selectivity in the Addition of Electron‐Deficient Radicals to the C2 Position of Indoles

European journal of organic chemistry, 2020-09, Vol.2020 (36), p.5828-5832

2020

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

Bioorganic & medicinal chemistry letters, 2018-02, Vol.28 (3), p.446-451

2018

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Decreasing the CYP2D6 contribution to metabolism of a CK1ε inhibitor

Bioorganic & medicinal chemistry letters, 2018-12, Vol.28 (23-24), p.3681-3684

2018

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Amelioration of mechanism-based inactivation of CYP3A4 by a H-PGDS inhibitor

Bioorganic & medicinal chemistry letters, 2018-10, Vol.28 (18), p.3046-3049

2018

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Selectivity in the Addition of Electron Deficient Radicals to the C 2 Position of Indoles

European journal of organic chemistry, 2020-09, Vol.2020 (36), p.5828-5832

2020

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Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators

Bioorganic & medicinal chemistry letters, 2018-10, Vol.28 (19), p.3194-3196

2018

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Understanding the Structure−Activity Relationship of the Human Ether-a-go-go-Related Gene Cardiac K+ Channel. A Model for Bad Behavior

Journal of medicinal chemistry, 2003-05, Vol.46 (11), p.2017-2022

2003

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A crowdsourcing evaluation of the NIH chemical probes

Nature chemical biology, 2009-07, Vol.5 (7), p.441-447

2009

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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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Antitargets and Drug Safety

1, 2015

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Discovery of 4‑Piperazine Isoquinoline Derivatives as Potent and Brain-Permeable Tau Prion Inhibitors with CDK8 Activity

ACS medicinal chemistry letters, 2020-02, Vol.11 (2), p.127-132

2020

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Specificity for a CCR5 Inhibitor Is Conferred by a Single Amino Acid Residue

The Journal of biological chemistry, 2015-04, Vol.290 (17), p.11041-11051

2015

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The challenges of in silico contributions to drug metabolism in lead optimization

Expert opinion on drug metabolism & toxicology, 2010-07, Vol.6 (7), p.851-861

2010

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Predictive models for hERG potassium channel blockers

Bioorganic & medicinal chemistry letters, 2005-08, Vol.15 (15), p.3637-3642

2005

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A Pharmacophore Hypothesis for P-Glycoprotein Substrate Recognition Using GRIND-Based 3D-QSAR

Journal of medicinal chemistry, 2005-04, Vol.48 (8), p.2927-2935

2005

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Antitargets: Prediction and Prevention of Drug Side Effects

1, 2008

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Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site

Bioorganic & medicinal chemistry letters, 2010-03, Vol.20 (6), p.1821-1824

2010

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Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening

Bioorganic & medicinal chemistry letters, 2009-12, Vol.19 (23), p.6717-6720

2009

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On the mechanism of microsomal prostaglandin E synthase type-2—A theoretical study of endoperoxide reaction with MeS

Bioorganic & medicinal chemistry letters, 2010, Vol.20 (1), p.338-340

2010

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Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

Bioorganic & medicinal chemistry letters, 2010-03, Vol.20 (6), p.1981-1984

2010

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A conformationally constrained inhibitor with an enhanced potency for β-tryptase and stability against semicarbazide-sensitive amine oxidase (SSAO)

Bioorganic & medicinal chemistry letters, 2010-11, Vol.20 (22), p.6721-6724

2010

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A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series

Bioorganic & medicinal chemistry letters, 2005-09, Vol.15 (17), p.3816-3820

2005

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Model of P‑Glycoprotein Ligand Binding and Validation with Efflux Substrate Matched Pairs

Effects of MTX-23, a Novel PROTAC of Androgen Receptor Splice Variant-7 and Androgen Receptor, on CRPC Resistant to Second-Line Antiandrogen Therapy

Proarrhythmic mechanisms of the common anti-diarrheal medication loperamide: revelations from the opioid abuse epidemic

Selectivity in the Addition of Electron‐Deficient Radicals to the C2 Position of Indoles

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

Decreasing the CYP2D6 contribution to metabolism of a CK1ε inhibitor

Amelioration of mechanism-based inactivation of CYP3A4 by a H-PGDS inhibitor

Selectivity in the Addition of Electron Deficient Radicals to the C 2 Position of Indoles

Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators

Understanding the Structure−Activity Relationship of the Human Ether-a-go-go-Related Gene Cardiac K+ Channel. A Model for Bad Behavior

A crowdsourcing evaluation of the NIH chemical probes

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

Antitargets and Drug Safety

Discovery of 4‑Piperazine Isoquinoline Derivatives as Potent and Brain-Permeable Tau Prion Inhibitors with CDK8 Activity

Specificity for a CCR5 Inhibitor Is Conferred by a Single Amino Acid Residue

The challenges of in silico contributions to drug metabolism in lead optimization

Predictive models for hERG potassium channel blockers

A Pharmacophore Hypothesis for P-Glycoprotein Substrate Recognition Using GRIND-Based 3D-QSAR

Antitargets: Prediction and Prevention of Drug Side Effects

Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site

Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening

On the mechanism of microsomal prostaglandin E synthase type-2—A theoretical study of endoperoxide reaction with MeS

Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

A conformationally constrained inhibitor with an enhanced potency for β-tryptase and stability against semicarbazide-sensitive amine oxidase (SSAO)

A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series

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