Trainable structure-activity relationship model for virtual screening of CYP3A4 inhibition. (Q39841282)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20814717%20AND%20SRC:MED&resulttype=core&format=json

13 February 2020

title

Trainable structure-activity relationship model for virtual screening of CYP3A4 inhibition (English)

1 reference

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13 February 2020

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2

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13 February 2020

author name string

Remigijus Didziapetris

series ordinal

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20814717%20AND%20SRC:MED&resulttype=core&format=json

13 February 2020

Andrius Sazonovas

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20814717%20AND%20SRC:MED&resulttype=core&format=json

13 February 2020

Pranas Japertas

series ordinal

4

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13 February 2020

publication date

1 September 2010

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20814717%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

13 February 2020

published in

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13 February 2020

volume

24

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13 February 2020

issue

11

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13 February 2020

page(s)

891-906

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https://scigraph.springernature.com/pub.10.1007/s10822-010-9381-1

13 February 2020

exact match

0 references

cites work

Neural network studies. 4. Introduction to associative neural networks.

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Crossref

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A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

21 January 2018

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12 December 2020

Generation and validation of rapid computational filters for cyp2d6 and cyp3a4.

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Luminogenic cytochrome P450 assays

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Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50).

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Mechanism-based inhibition of cytochrome P450 3A4 by therapeutic drugs.

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Validated assays for human cytochrome P450 activities

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The importance of the domain of applicability in QSAR modeling

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12 December 2020

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

In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors

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12 December 2020

Substrate-dependent modulation of CYP3A4 catalytic activity: analysis of 27 test compounds with four fluorometric substrates.

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12 December 2020

Synthesis and structure-activity relationships of amide derivatives of (4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-ylidene)acetic acid as selective arginine vasopressin V2 receptor agonists

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12 December 2020

QSAR modeling of in vitro inhibition of cytochrome P450 3A4.

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12 December 2020

Human cytochrome P-450 3A4: in vitro drug-drug interaction patterns are substrate-dependent.

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12 December 2020

Classification models for CYP450 3A4 inhibitors and non-inhibitors.

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12 December 2020

Ipriflavone as an inhibitor of human cytochrome P450 enzymes

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12 December 2020

Multivariate modeling of cytochrome P450 3A4 inhibition

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12 December 2020

Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors

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12 December 2020

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

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12 December 2020

Multisite kinetic analysis of interactions between prototypical CYP3A4 subgroup substrates: midazolam, testosterone, and nifedipine

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12 December 2020

Generation of a set of simple, interpretable ADMET rules of thumb

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12 December 2020

Discovery and evaluation of 4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-3-(6-(1-(3-fluoropropyl)piperidin-4-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one (BMS-695735), an orally efficacious inhibitor of insulin-like growth factor-1 receptor

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12 December 2020

Characterization of cytochrome P450s mediating ipriflavone metabolism in human liver microsomes

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12 December 2020

Structural basis for ligand promiscuity in cytochrome P450 3A4.

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12 December 2020

The role of the European centre for the validation of alternative methods (ECVAM) in the validation of (Q)SARs

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12 December 2020

Inhibition of CYP3A4 in a rapid microtiter plate assay using recombinant enzyme and in human liver microsomes using conventional substrates

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12 December 2020

Development of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors.

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12 December 2020

Testosterone, 7-benzyloxyquinoline, and 7-benzyloxy-4-trifluoromethyl-coumarin bind to different domains within the active site of cytochrome P450 3A4.

1 reference

12 December 2020

Inhibition of human cytochrome P450 enzymes by 1,4-dihydropyridine calcium antagonists: prediction of in vivo drug-drug interactions

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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

Predicting in vivo drug interactions from in vitro drug discovery data

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12 December 2020

ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters

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12 December 2020

A comparison of the effects of 3-hydroxy-3-methylglutaryl-coenzyme a (HMG-CoA) reductase inhibitors on the CYP3A4-dependent oxidation of mexazolam in vitro

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12 December 2020

High throughput P450 inhibition screens in early drug discovery

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12 December 2020

Evaluation of atypical cytochrome P450 kinetics with two-substrate models: evidence that multiple substrates can simultaneously bind to cytochrome P450 active sites

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12 December 2020

Fluorometric high-throughput screening for inhibitors of cytochrome P450

1 reference

12 December 2020

10.1007/S10822-010-9381-1

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20814717%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/DidziapetrisDSJ10

13 February 2020

DBLP publication ID

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DBLP Dataset 2021-01-02

release_mmltu4wsozg5zfjsoujuvayzau

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/mmltu4wsozg5zfjsoujuvayzau

24 November 2022

mapped directly with Wikidata item

1 reference