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Items: 1 to 20 of 476

1.

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

Kim DN, Cho KH, Oh WS, Lee CJ, Lee SK, Jung J, No KT.

J Chem Inf Model. 2009 Jul;49(7):1643-54. doi: 10.1021/ci900011g.

PMID:
19545128
2.

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

Oh WS, Kim DN, Jung J, Cho KH, No KT.

J Chem Inf Model. 2008 Mar;48(3):591-601. doi: 10.1021/ci7003576. Epub 2008 Feb 22.

PMID:
18290640
3.
4.

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

Hennemann M, Friedl A, Lobell M, Keldenich J, Hillisch A, Clark T, Göller AH.

ChemMedChem. 2009 Apr;4(4):657-69. doi: 10.1002/cmdc.200800384.

PMID:
19243088
6.

Regioselectivity prediction of CYP1A2-mediated phase I metabolism.

Jung J, Kim ND, Kim SY, Choi I, Cho KH, Oh WS, Kim DN, No KT.

J Chem Inf Model. 2008 May;48(5):1074-80. doi: 10.1021/ci800001m. Epub 2008 Apr 16.

PMID:
18412330
7.

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

Ekins S, Bravi G, Binkley S, Gillespie JS, Ring BJ, Wikel JH, Wrighton SA.

J Pharmacol Exp Ther. 1999 Jul;290(1):429-38.

9.

Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates.

Ekins S, Bravi G, Wikel JH, Wrighton SA.

J Pharmacol Exp Ther. 1999 Oct;291(1):424-33.

10.

Prediction of activation energies for aromatic oxidation by cytochrome P450.

Rydberg P, Ryde U, Olsen L.

J Phys Chem A. 2008 Dec 18;112(50):13058-65. doi: 10.1021/jp803854v.

PMID:
18986131
11.

Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates.

Balakin KV, Ekins S, Bugrim A, Ivanenkov YA, Korolev D, Nikolsky YV, Ivashchenko AA, Savchuk NP, Nikolskaya T.

Drug Metab Dispos. 2004 Oct;32(10):1111-20. Epub 2004 Jul 21.

12.

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

Singh SB, Shen LQ, Walker MJ, Sheridan RP.

J Med Chem. 2003 Apr 10;46(8):1330-6.

PMID:
12672233
13.

Comparative MO-QSAR studies in various species including man.

Tyrakowska B, Cnubben NH, Soffers AE, Wobbes T, Rietjens IM.

Chem Biol Interact. 1996 Mar 25;100(2):187-201.

PMID:
8646791
14.

Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

Bathelt CM, Ridder L, Mulholland AJ, Harvey JN.

Org Biomol Chem. 2004 Oct 21;2(20):2998-3005. Epub 2004 Sep 28.

PMID:
15480465
16.
17.

Mimicry of phase I drug metabolism--novel methods for metabolite characterization and synthesis.

Johansson T, Weidolf L, Jurva U.

Rapid Commun Mass Spectrom. 2007;21(14):2323-31.

PMID:
17575570
18.

A Mechanism-Based Model for the Prediction of the Metabolic Sites of Steroids Mediated by Cytochrome P450 3A4.

Dai ZR, Ai CZ, Ge GB, He YQ, Wu JJ, Wang JY, Man HZ, Jia Y, Yang L.

Int J Mol Sci. 2015 Jun 30;16(7):14677-94. doi: 10.3390/ijms160714677.

19.

Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations.

Mayeno AN, Robinson JL, Reisfeld B.

J Comput Chem. 2011 Mar;32(4):639-57. doi: 10.1002/jcc.21649. Epub 2010 Oct 5.

PMID:
20925096

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