Cytochrome P450 in silico: An integrative modeling approach

被引:174
作者
de Graaf, C [1 ]
Vermeulen, NPE [1 ]
Feenstra, KA [1 ]
机构
[1] Free Univ Amsterdam, Div Mol Toxicol, Amsterdam Ctr Drug Res, NL-1081 HV Amsterdam, Netherlands
关键词
D O I
10.1021/jm040180d
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
[No abstract available]
引用
收藏
页码:2725 / 2755
页数:31
相关论文
共 211 条
  • [1] Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors
    Afzelius, L
    Zamora, I
    Masimirembwa, CM
    Karlén, A
    Andersson, TB
    Mecucci, S
    Baroni, M
    Cruciani, G
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (04) : 907 - 914
  • [2] Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques
    Afzelius, L
    Raubacher, F
    Karlén, A
    Jorgensen, FS
    Andersson, TB
    Masimirembwa, CM
    Zamora, I
    [J]. DRUG METABOLISM AND DISPOSITION, 2004, 32 (11) : 1218 - 1229
  • [3] Discriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptors
    Afzelius, L
    Masimirembwa, CM
    Karlén, A
    Andersson, TB
    Zamora, I
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2002, 16 (07) : 443 - 458
  • [4] Competitive CYP2C9 inhibitors:: Enzyme inhibition studies, protein homology modeling, and three-dimensional quantitative structure-activity relationship analysis
    Afzelius, L
    Zamora, I
    Ridderström, M
    Andersson, TB
    Karlén, A
    Masimirembwa, CM
    [J]. MOLECULAR PHARMACOLOGY, 2001, 59 (04) : 909 - 919
  • [5] Ligand binding affinities from MD simulations
    Åqvist, J
    Luzhkov, VB
    Brandsdal, BO
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (06) : 358 - 365
  • [6] Molecular dynamics study of time-correlated protein domain motions and molecular flexibility: Cytochrome P450BM-3
    Arnold, GE
    Ornstein, RL
    [J]. BIOPHYSICAL JOURNAL, 1997, 73 (03) : 1147 - 1159
  • [7] Study of substrate specificity of human aromatase by site directed mutagenesis
    Auvray, P
    Nativelle, C
    Bureau, R
    Dallemagne, P
    Séralini, GE
    Sourdaine, P
    [J]. EUROPEAN JOURNAL OF BIOCHEMISTRY, 2002, 269 (05): : 1393 - 1405
  • [8] Bargar TM, 1999, PESTIC SCI, V55, P1059, DOI 10.1002/(SICI)1096-9063(199911)55:11&lt
  • [9] 1059::AID-PS57&gt
  • [10] 3.0.CO