(Q40257000)

18 September 2017

IDSite: An accurate approach to predict P450-mediated drug metabolism (English)

1 reference

18 September 2017

Jianing Li

1

1 reference

18 September 2017

Severin T Schneebeli

2

1 reference

18 September 2017

Joseph Bylund

3

1 reference

18 September 2017

Ramy Farid

4

1 reference

18 September 2017

Richard A Friesner

5

1 reference

18 September 2017

1 November 2011

1 reference

Journal of Chemical Theory and Computation

18 September 2017

1 reference

18 September 2017

7

1 reference

18 September 2017

11

1 reference

18 September 2017

3829-3845

1 reference

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

18 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Crystal structure of human cytochrome P450 2D6

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Extending the accuracy limits of prediction for side-chain conformations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Pharmacokinetic-pharmacodynamic consequences and clinical relevance of cytochrome P450 3A4 inhibition

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Grapefruit juice-drug interactions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Clinically relevant pharmacology of selective serotonin reuptake inhibitors. An overview with emphasis on pharmacokinetics and effects on oxidative drug metabolism

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Prediction of activation energies for aromatic oxidation by cytochrome P450.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Stochastic simulations of the cytochrome P450 catalytic cycle.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Prediction of activation energies for hydrogen abstraction by cytochrome p450.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Role of glutamic acid 216 in cytochrome P450 2D6 substrate binding and catalysis

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Impact of incorporating the 2C5 crystal structure into comparative models of cytochrome P450 2D6.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Diversity in the oxidation of substrates by cytochrome P450 2D6: lack of an obligatory role of aspartate 301-substrate electrostatic bonding.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Development of a combined protein and pharmacophore model for cytochrome P450 2C9.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3254112

Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6

20 August 2018

1 reference

12 December 2020

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

1 reference

12 December 2020

Metabolism of methoxyphenamine and 2-methoxyamphetamine in P4502D6-transfected cells and cell preparations

1 reference

12 December 2020

Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily

1 reference

12 December 2020

Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR

1 reference

12 December 2020

Hydroxylation and demethylation of the tricyclic antidepressant nortriptyline by cDNA-expressed human cytochrome P-450 isozymes

1 reference

12 December 2020

Role of cytochrome P4502D6 in the metabolism of brofaromine. A new selective MAO-A inhibitor

1 reference

12 December 2020

Clinically Relevant Pharmacology of Selective Serotonin Reuptake Inhibitors

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT200462Q

1 reference

18 September 2017

1 reference

18 September 2017

PubMed publication ID

22247702

1 reference