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SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

Bioinformatics (Oxford, England), 2019-09, Vol.35 (17), p.3174-3175

2019

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Prediction of cytochrome P450 mediated metabolism

Advanced drug delivery reviews, 2015-06, Vol.86, p.61-71

2015

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Differences between the GluD1 and GluD2 receptors revealed by GluD1 X‐ray crystallography, binding studies and molecular dynamics

The FEBS journal, 2023-08, Vol.290 (15), p.3781-3801

2023

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Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.743-753

2019

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Biased cytochrome P450-mediated metabolism via small-molecule ligands binding P450 oxidoreductase

Nature communications, 2021-04, Vol.12 (1), p.2260-14, Article 2260

2021

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Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism

ACS omega, 2017-08, Vol.2 (8), p.4237-4244

2017

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The anti-epileptic drug lamotrigine inhibits the CYP17A1 lyase reaction in vitro

Biology of reproduction, 2018-10, Vol.99 (4), p.888-897

2018

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An Optimized Screen Reduces the Number of GA Transporters and Provides Insights Into Nitrate Transporter 1/Peptide Transporter Family Substrate Determinants

Frontiers in plant science, 2019-10, Vol.10, p.1106-1106

2019

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Itraconazole Reverts ABCB1-Mediated Docetaxel Resistance in Prostate Cancer

Frontiers in pharmacology, 2022-06, Vol.13, p.869461-869461

2022

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Discovery of Novel Non-Steroidal Cytochrome P450 17A1 Inhibitors as Potential Prostate Cancer Agents

International journal of molecular sciences, 2020-07, Vol.21 (14), p.4868

2020

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Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

PloS one, 2019-05, Vol.14 (5), p.e0217292

2019

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Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands

Journal of Chemical Information and Modeling, 2009-01, Vol.49 (1), p.43-52

2009

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Effect of Essential Oil Components on the Activity of Steroidogenic Cytochrome P450

Biomolecules (Basel, Switzerland), 2024-02, Vol.14 (2), p.203

2024

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A steered molecular dynamics study of binding and translocation processes in the GABA transporter

PloS one, 2012-06, Vol.7 (6), p.e39360-e39360

2012

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Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques

Drug metabolism and disposition, 2009-03, Vol.37 (3), p.658

2009

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

Molecular pharmaceutics, 2008-01, Vol.5 (1), p.117-127

2008

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Synthesis and Structure-Activity Relationships of Novel Non-Steroidal CYP17A1 Inhibitors as Potential Prostate Cancer Agents

Biomolecules (Basel, Switzerland), 2022-01, Vol.12 (2), p.165

2022

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Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism

Computational and structural biotechnology journal, 2019-01, Vol.17, p.345-351

2019

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Exploring the Potential of Sulfur Moieties in Compounds Inhibiting Steroidogenesis

Biomolecules (Basel, Switzerland), 2023-09, Vol.13 (9), p.1349

2023

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Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

Drug metabolism and disposition, 2010-08, Vol.38 (8), p.1347

2010

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Dissecting the Cytochrome P450 1A2‐ and 3A4‐Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions

Chemistry : a European journal, 2017-02, Vol.23 (12), p.2884-2893

2017

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Small angle X-ray scattering study of calreticulin reveals conformational plasticity

Biochimica et biophysica acta, 2008-09, Vol.1784 (9), p.1265-1270

2008

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Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2601-2609

2006

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Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions

Journal of chemical information and modeling, 2017-05, Vol.57 (5), p.1123-1133

2017

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Molecular Dynamics Simulations Reveal the Proton:Peptide Coupling Mechanism in the Bacterial Proton-Coupled Oligopeptide Transporter YbgH

ACS omega, 2019-01, Vol.4 (1), p.2040-2046

2019

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SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

Prediction of cytochrome P450 mediated metabolism

Differences between the GluD1 and GluD2 receptors revealed by GluD1 X‐ray crystallography, binding studies and molecular dynamics

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

Biased cytochrome P450-mediated metabolism via small-molecule ligands binding P450 oxidoreductase

Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism

The anti-epileptic drug lamotrigine inhibits the CYP17A1 lyase reaction in vitro

An Optimized Screen Reduces the Number of GA Transporters and Provides Insights Into Nitrate Transporter 1/Peptide Transporter Family Substrate Determinants

Itraconazole Reverts ABCB1-Mediated Docetaxel Resistance in Prostate Cancer

Discovery of Novel Non-Steroidal Cytochrome P450 17A1 Inhibitors as Potential Prostate Cancer Agents

Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands

Effect of Essential Oil Components on the Activity of Steroidogenic Cytochrome P450

A steered molecular dynamics study of binding and translocation processes in the GABA transporter

Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques

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

Synthesis and Structure-Activity Relationships of Novel Non-Steroidal CYP17A1 Inhibitors as Potential Prostate Cancer Agents

Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism

Exploring the Potential of Sulfur Moieties in Compounds Inhibiting Steroidogenesis

Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

Dissecting the Cytochrome P450 1A2‐ and 3A4‐Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions

Small angle X-ray scattering study of calreticulin reveals conformational plasticity

Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions

Molecular Dynamics Simulations Reveal the Proton:Peptide Coupling Mechanism in the Bacterial Proton-Coupled Oligopeptide Transporter YbgH

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