(Q33610567)

28 July 2017

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title

The challenges of in silico contributions to drug metabolism in lead optimization (English)

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28 July 2017

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Gabriele Cruciani

6

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author name string

Roy J Vaz

1

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28 July 2017

Ismael Zamora

2

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28 July 2017

Yi Li

3

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28 July 2017

Stephan Reiling

4

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28 July 2017

Jian Shen

5

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28 July 2017

language of work or name

English

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publication date

1 July 2010

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Expert Opinion on Drug Metabolism & Toxicology

28 July 2017

published in

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28 July 2017

volume

6

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28 July 2017

issue

7

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28 July 2017

page(s)

851-861

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Mammalian microsomal cytochrome P450 monooxygenase: structural adaptations for membrane binding and functional diversity

28 July 2017

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In silico techniques for the study and prediction of xenobiotic metabolism: a review

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21 January 2018

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Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands.

21 January 2018

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Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone

21 January 2018

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The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-A resolution

21 January 2018

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Structural basis for ligand promiscuity in cytochrome P450 3A4.

21 January 2018

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MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist

21 January 2018

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Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9.

21 January 2018

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EaMEAD: Activation energy prediction of cytochrome P450 mediated metabolism with effective atomic descriptors.

21 January 2018

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21 January 2018

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21 January 2018

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Strategies for dealing with metabolite elucidation in drug discovery and development

21 January 2018

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Studies on the metabolism of the novel, selective cyclooxygenase-2 inhibitor indomethacin phenethylamide in rat, mouse, and human liver microsomes: identification of active metabolites

21 January 2018

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Utility of MetaSite in improving metabolic stability of the neutral indomethacin amide derivative and selective cyclooxygenase-2 inhibitor 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-N-phenethyl-acetamide

21 January 2018

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Metabolic soft spot identification and compound optimization in early discovery phases using MetaSite and LC-MS/MS validation.

21 January 2018

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CYP2C9 structure-metabolism relationships: substrates, inhibitors, and metabolites

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The design and preparation of metabolically protected new arylpiperazine 5-HT1A ligands

21 January 2018

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Fluorine in pharmaceuticals: looking beyond intuition

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Application of stable isotope-labeled compounds in metabolism and in metabolism-mediated toxicity studies

21 January 2018

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Metabolism of fluorine-containing drugs

21 January 2018

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Predicting and tuning physicochemical properties in lead optimization: amine basicities

21 January 2018

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Delineating novel metabolic pathways of DPC 963, a non-nucleoside reverse transcriptase inhibitor, in rats. Characterization of glutathione conjugates of postulated oxirene and benzoquinone imine intermediates by LC/MS and LC/NMR.

21 January 2018

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Addressing the metabolic activation potential of new leads in drug discovery: a case study using ion trap mass spectrometry and tritium labeling techniques

21 January 2018

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Urinary metabolites of a novel quinoxaline non-nucleoside reverse transcriptase inhibitor in rabbit, mouse and human: identification of fluorine NIH shift metabolites using NMR and tandem MS.

21 January 2018

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Hydroxylation-induced migration: the NIH shift. Recent experiments reveal an unexpected and general result of enzymatic hydroxylation of aromatic compounds

21 January 2018

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Structural dynamics of the cooperative binding of organic molecules in the human cytochrome P450 3A4.

21 January 2018

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Midazolam oxidation by cytochrome P450 3A4 and active-site mutants: an evaluation of multiple binding sites and of the metabolic pathway that leads to enzyme inactivation

21 January 2018

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Predicting Biotransformation Potential from Molecular Structure

21 January 2018

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Fast Prediction of Cytochrome P450 Mediated Drug Metabolism

21 January 2018

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10.1517/17425255.2010.499123

21 January 2018

Identifiers

DOI

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28 July 2017

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