In silico site of metabolism prediction of cytochrome P450-mediated biotransformations (Q37835282)

24 August 2017

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title

In silico site of metabolism prediction of cytochrome P450-mediated biotransformations (English)

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24 August 2017

Ákos Tarcsay

1

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PubMed ID

21291341

24 August 2017

György M Keseru

series ordinal

2

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PubMed ID

21291341

24 August 2017

language of work or name

English

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publication date

4 February 2011

1 reference

Expert Opinion on Drug Metabolism & Toxicology

24 August 2017

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24 August 2017

7

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24 August 2017

3

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24 August 2017

299-312

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Speculations on the substrate structure-activity relationship (SSAR) of cytochrome P450 enzymes

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The catalytic pathway of cytochrome p450cam at atomic resolution

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The rate-limiting step in P450 hydroxylation of hydrocarbons a direct comparison of the "somersault" versus the "consensus" mechanism involving compound I.

21 January 2018

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Crystal structure of human cytochrome P450 2C9 with bound warfarin

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Cytochrome p450 in silico: an integrative modeling approach.

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What common structural features and variations of mammalian P450s are known to date?

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The structure of human cytochrome P450 2C9 complexed with flurbiprofen at 2.0-A resolution

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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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1 reference

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

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Structural basis for ligand promiscuity in cytochrome P450 3A4.

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2011.553599

P450cam Visits an Open Conformation in the Absence of Substrate ,

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Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

21 January 2018

1 reference

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Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach.

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DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

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A fast flexible docking method using an incremental construction algorithm.

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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Development and validation of a genetic algorithm for flexible docking

21 January 2018

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Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

21 January 2018

1 reference

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Role of water in molecular docking simulations of cytochrome P450 2D6.

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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State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications

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Prediction of metabolism by cytochrome P450 2C9: alignment and docking studies of a validated database of substrates

21 January 2018

1 reference

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Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking.

21 January 2018

1 reference

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

21 January 2018

1 reference

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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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In silico methods for predicting ligand binding determinants of cytochromes P450.

21 January 2018

1 reference

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P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

21 January 2018

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Designing safer chemicals: predicting the rates of metabolism of halogenated alkanes

21 January 2018

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

21 January 2018

1 reference

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Prediction of activation energies for hydrogen abstraction by cytochrome p450.

21 January 2018

1 reference

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

21 January 2018

1 reference

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Predicting activation enthalpies of cytochrome-P450-mediated hydrogen abstractions. 2. Comparison of semiempirical PM3, SAM1, and AM1 with a density functional theory method.

21 January 2018

1 reference

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

21 January 2018

1 reference

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A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450.

21 January 2018

1 reference

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META. 1. A program for the evaluation of metabolic transformation of chemicals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2011.553599

META. 2. A dictionary model of mammalian xenobiotic metabolism.

21 January 2018

1 reference

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META. 3. A genetic algorithm for metabolic transform priorities optimization.

21 January 2018

1 reference

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In Silico and Ex silico ADME approaches for drug discovery

21 January 2018

1 reference

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Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics

21 January 2018

1 reference

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In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

21 January 2018

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Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

21 January 2018

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

21 January 2018

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

21 January 2018

1 reference

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A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches

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The challenges of in silico contributions to drug metabolism in lead optimization

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Regioselectivity prediction of CYP1A2-mediated phase I metabolism

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QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9.

21 January 2018

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QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding

21 January 2018

1 reference

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Fast Prediction of Cytochrome P450 Mediated Drug Metabolism

21 January 2018

1 reference

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Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9

21 January 2018

1 reference

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10.1517/17425255.2011.553599

21 January 2018

Identifiers

DOI

1 reference

24 August 2017

1 reference

PubMed ID

21291341