(Q51899915)

17 April 2018

title

Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. (English)

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17 April 2018

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M Paul Gleeson

1

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17 April 2018

Andrew M Davis

2

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17 April 2018

Kamaldeep K Chohan

3

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17 April 2018

Stuart W Paine

4

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17 April 2018

Scott Boyer

5

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17 April 2018

Claire L Gavaghan

6

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17 April 2018

Catrin Hasselgren Arnby

7

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17 April 2018

Cecilia Kankkonen

8

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17 April 2018

Nan Albertson

9

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17 April 2018

publication date

1 October 2007

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17 April 2018

Journal of Computer - Aided Molecular Design

published in

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17 April 2018

volume

21

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17 April 2018

issue

10-11

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17 April 2018

page(s)

559-573

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17 April 2018

In vitro high throughput screening of compounds for favorable metabolic properties in drug discovery

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1 reference

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https://api.crossref.org/works/10.1007%2FS10822-007-9139-6

Compound lipophilicity for substrate binding to human P450s in drug metabolism

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https://api.crossref.org/works/10.1007%2FS10822-007-9139-6

Greater than the sum of its parts: combining models for useful ADMET prediction

21 January 2018

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12 December 2020

Update information on human P450s

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Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites

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In silico human and rat Vss quantitative structure-activity relationship models.

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Rapid characterization of the major drug-metabolizing human hepatic cytochrome P-450 enzymes expressed in Escherichia coli

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

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12 December 2020

Crystal structure of human cytochrome P450 2D6

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12 December 2020

The influence of DMPK as an integrated partner in modern drug discovery

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12 December 2020

A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions

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12 December 2020

A comparison of relative abundance, activity factor and inhibitory monoclonal antibody approaches in the characterization of human CYP enzymology

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12 December 2020

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

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12 December 2020

Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.

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12 December 2020

Three-dimensional quantitative structure-activity relationship for inhibitors of cytochrome P4502C9

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12 December 2020

Development of a generalized, quantitative physicochemical model of CYP3A4 inhibition for use in early drug discovery

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12 December 2020

A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6

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Conformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 Inhibitors

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12 December 2020

Quantitative structure-activity relationships (QSARs) for substrates of human cytochromes P450 CYP2 family enzymes

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12 December 2020

The use of 'electronic nose' sensor responses to predict the inhibition activity of alcohols on the cytochrome P-450 catalyzed p-hydroxylation of aniline

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12 December 2020

Interindividual variations in human liver cytochrome P-450 enzymes involved in the oxidation of drugs, carcinogens and toxic chemicals: studies with liver microsomes of 30 Japanese and 30 Caucasians.

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12 December 2020

Inhibition and induction of cytochrome P450 and the clinical implications

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12 December 2020

Crystal structure of human cytochrome P450 2C9 with bound warfarin

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12 December 2020

Structure-activity relationship for human cytochrome P450 substrates and inhibitors

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12 December 2020

Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

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12 December 2020

Human cytochrome P450 enzymes: a status report summarizing their reactions, substrates, inducers, and inhibitors

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12 December 2020

Use of in vitro and in vivo data to estimate the likelihood of metabolic pharmacokinetic interactions

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12 December 2020

The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship.

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12 December 2020

Quantitative structure-activity relationship (QSAR) and three-dimensional QSAR analysis of a series of xanthates as inhibitors and inactivators of cytochrome P450 2B1.

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12 December 2020

Search for predictive generic model of aqueous solubility using Bayesian neural nets.

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12 December 2020

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12 December 2020

2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database.

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12 December 2020

Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition

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12 December 2020

Quantitative structure-activity relationship of flavonoids for inhibition of heterocyclic amine mutagenicity

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12 December 2020

Correlation and prediction of a large blood-brain distribution data set--an LFER study

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12 December 2020

Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis

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12 December 2020

A rapid computational filter for cytochrome P450 1A2 inhibition potential of compound libraries

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12 December 2020

Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds

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12 December 2020

LeadScope: software for exploring large sets of screening data

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12 December 2020

10.1007/S10822-007-9139-6

Identifiers

DOI

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17 April 2018

journals/jcamd/GleesonDCPBGAKA07

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

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17 April 2018