RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. (Q42022954)

15 October 2017

RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. (English)

1 reference

15 October 2017

Patrik Rydberg

3

0 references

author name string

Jed Zaretzki

1

1 reference

15 October 2017

Charles Bergeron

2

1 reference

15 October 2017

Tao-wei Huang

4

1 reference

15 October 2017

Kristin P Bennett

5

1 reference

15 October 2017

Curt M Breneman

6

1 reference

15 October 2017

15 June 2011

1 reference

Journal of Chemical Information and Modeling

15 October 2017

1 reference

15 October 2017

51

1 reference

15 October 2017

7

1 reference

15 October 2017

1667-1689

1 reference

SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism

15 October 2017

1 reference

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An adaptive optimal ensemble classifier via bagging and rank aggregation with applications to high dimensional data

5 June 2018

1 reference

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SPORCalc: A development of a database analysis that provides putative metabolic enzyme reactions for ligand-based drug design.

5 June 2018

1 reference

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Drugs behave as substrates, inhibitors and inducers of human cytochrome P450 3A4.

5 June 2018

1 reference

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Cytochromes P450: a structure-based summary of biotransformations using representative substrates

5 June 2018

1 reference

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

5 June 2018

1 reference

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Predicting drug metabolism induction in silico

5 June 2018

1 reference

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Machine learning techniques for in silico modeling of drug metabolism

5 June 2018

1 reference

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Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs

5 June 2018

1 reference

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Cytochrome P450s and other enzymes in drug metabolism and toxicity

5 June 2018

1 reference

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Comparison of methods for the prediction of the metabolic sites for CYP3A4-mediated metabolic reactions

5 June 2018

1 reference

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In vitro metabolism of ferroquine (SSR97193) in animal and human hepatic models and antimalarial activity of major metabolites on Plasmodium falciparum.

5 June 2018

1 reference

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Cytochrome p450 in silico: an integrative modeling approach.

5 June 2018

1 reference

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Modeling of human cytochrome p450-mediated drug metabolism using unsupervised machine learning approach

5 June 2018

1 reference

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Clinical importance of the cytochromes P450

5 June 2018

1 reference

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Summary of information on human CYP enzymes: human P450 metabolism data

5 June 2018

1 reference

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The evolution of drug metabolism

5 June 2018

1 reference

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Acetaminophen (paracetamol) hepatotoxicity with regular intake of alcohol: Analysis of instances of therapeutic misadventure

5 June 2018

1 reference

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MOPAC: a semiempirical molecular orbital program

5 June 2018

1 reference

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Fast bundle algorithm for multiple-instance learning.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

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

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

Site of metabolism prediction for six biotransformations mediated by cytochromes P450.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory

17 August 2018

1 reference

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Generalized proteochemometric model of multiple cytochrome p450 enzymes and their inhibitors

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates.

17 August 2018

1 reference

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Synergistic use of compound properties and docking scores in neural network modeling of CYP2D6 binding: predicting affinity and conformational sampling.

17 August 2018

1 reference

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

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

Prediction of cytochrome P450 3A4, 2D6, and 2C9 inhibitors and substrates by using support vector machines.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

Construction and Assessment of Models of CYP2E1: Predictions of Metabolism from Docking, Molecular Dynamics, and Density Functional Theoretical Calculations

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3144271

A model for predicting likely sites of CYP3A4-mediated metabolism on drug-like molecules

17 August 2018

1 reference

12 December 2020

Computational approaches to predict drug metabolism

1 reference

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

1 reference

12 December 2020

Consensus ranking approach to understanding the underlying mechanism with QSAR

1 reference

12 December 2020

Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction

1 reference

12 December 2020

New combined model for the prediction of regioselectivity in cytochrome P450/3A4 mediated metabolism

1 reference

12 December 2020

Identifiers

DOI

10.1021/CI2000488

1 reference

journals/jcisd/ZaretzkiBRHBB11

15 October 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

15 October 2017

PubMed publication ID

21528931

1 reference