EaMEAD: Activation energy prediction of cytochrome p450 mediated metabolism with effective atomic descriptors

Journal of Chemical Information and Modeling

Volumn 49, Issue 7, 2009, Pages 1643-1654

  Kim, Doo Nam ^a,b   Cho, Kwang Hwi ^c   Oh, Won Seok ^a   Lee, Chang Joon ^b   Lee, Sung Kwang ^d   Jung, Jihoon ^b   No, Kyoung Tai ^a,b  

^a Bioinformatics and Molecular Design Research Center (BMDRC)   (South Korea)

^b Yonsei University   (South Korea)

^c Soongsil University   (South Korea)

^d Hannam University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AROMATIC COMPOUNDS; AROMATIZATION; ATOMS; COMPUTATIONAL CHEMISTRY; FORECASTING; HYDROXYLATION; MEAN SQUARE ERROR; METABOLISM; MOLECULAR ORBITALS; PREDICTIVE ANALYTICS;

ACTIVATION ENERGIES (EA); ALIPHATIC HYDROXYLATION; AROMATIC HYDROXYLATION; ATOMIC POLARIZABILITY; CORRELATION COEFFICIENT; EXPERIMENTAL PARAMETERS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; ROOT MEAN SQUARE ERRORS;

STRUCTURAL DESIGN;

CYP3A4 PROTEIN, HUMAN; CYTOCHROME P450; CYTOCHROME P450 3A;

ARTICLE; BIOLOGICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DEALKYLATION; ENZYME ACTIVATION; ENZYME SPECIFICITY; HUMAN; HYDROXYLATION; METABOLISM; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STEREOISOMERISM;

CYTOCHROME P-450 CYP3A; CYTOCHROME P-450 ENZYME SYSTEM; DEALKYLATION; ENZYME ACTIVATION; HUMANS; HYDROXYLATION; MODELS, BIOLOGICAL; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STEREOISOMERISM; SUBSTRATE SPECIFICITY;

EID: 68149168645     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900011g     Document Type: Article

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