-
1
-
-
38949204984
-
Cytochromes P450: A structure-based summary of biotransformations using representative substrates
-
DOI 10.1080/03602530701836662, PII 790484200
-
Brown, C. M.; Reisfeld, B.; Mayeno, A. N. Cytochromes p450: a structure-based summary of biotransformations using representative substrates Drug Metab. Rev. 2008, 40, 1-100 (Pubitemid 351220646)
-
(2008)
Drug Metabolism Reviews
, vol.40
, Issue.1
, pp. 1-100
-
-
Brown, C.M.1
Reisfeld, B.2
Mayeno, A.N.3
-
2
-
-
77950842489
-
Update information on drug metabolism systems - 2009, part II. Summary of information on the effects of diseases and environmental factors on human cytochrome P450 (CYP) enzymes and transporters
-
Rendic, S.; Guengerich, F. P. Update information on drug metabolism systems - 2009, part II. Summary of information on the effects of diseases and environmental factors on human cytochrome P450 (CYP) enzymes and transporters Curr. Drug Metab. 2010, 11, 4-84
-
(2010)
Curr. Drug Metab.
, vol.11
, pp. 4-84
-
-
Rendic, S.1
Guengerich, F.P.2
-
4
-
-
75749116800
-
Genetic polymorphism in cytochrome P450 2D6 (CYP2D6): Population distribution of CYP2D6 activity
-
Neafsey, P.; Ginsberg, G.; Hattis, D.; Sonawane, B. Genetic polymorphism in cytochrome P450 2D6 (CYP2D6): population distribution of CYP2D6 activity J. Toxicol. Environ. Health, Part B 2009, 12, 334-361
-
(2009)
J. Toxicol. Environ. Health, Part B
, vol.12
, pp. 334-361
-
-
Neafsey, P.1
Ginsberg, G.2
Hattis, D.3
Sonawane, B.4
-
5
-
-
77951759129
-
How and why to screen for CYP2D6 interindividual variability in patients under pharmacological treatments
-
De Gregori, M.; Allegri, M.; De Gregori, S.; Garbin, G.; Tinelli, C.; Regazzi, M.; Govoni, S.; Ranzani, G. N. How and why to screen for CYP2D6 interindividual variability in patients under pharmacological treatments Curr. Drug Metab. 2010, 11, 276-282
-
(2010)
Curr. Drug Metab.
, vol.11
, pp. 276-282
-
-
De Gregori, M.1
Allegri, M.2
De Gregori, S.3
Garbin, G.4
Tinelli, C.5
Regazzi, M.6
Govoni, S.7
Ranzani, G.N.8
-
6
-
-
33746382906
-
Introduction to early in vitro identification of metabolites of new chemical entities in drug discovery and development
-
Baranczewski, P.; Stanczak, A.; Kautiainen, A.; Sandin, P.; Edlund, P. Introduction to early in vitro identification of metabolites of new chemical entities in drug discovery and development Pharmacol. Rep. 2006, 58, 341-352 (Pubitemid 44111069)
-
(2006)
Pharmacological Reports
, vol.58
, Issue.3
, pp. 341-352
-
-
Baranczewski, P.1
Stanczak, A.2
Kautiainen, A.3
Sandin, P.4
Edlund, P.-O.5
-
7
-
-
36549010477
-
Unfinished business: target-based drug discovery
-
DOI 10.1016/j.drudis.2007.10.017, PII S1359644607004576
-
Brown, D. Unfinished business: target-based drug discovery Drug Discovery Today 2007, 12, 1007-1012 (Pubitemid 350180564)
-
(2007)
Drug Discovery Today
, vol.12
, Issue.23-24
, pp. 1007-1012
-
-
Brown, D.1
-
8
-
-
67749104100
-
Metabolites in safety testing: Metabolite identification strategies in discovery and development
-
Nedderman, A. N. R. Metabolites in safety testing: metabolite identification strategies in discovery and development Biopharm. Drug Dispos. 2009, 30, 153-162
-
(2009)
Biopharm. Drug Dispos.
, vol.30
, pp. 153-162
-
-
Nedderman, A.N.R.1
-
9
-
-
45949107967
-
Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450
-
DOI 10.1517/17425255.4.5.513
-
Stjernschantz, E.; Vermeulen, N. P. E.; Oostenbrink, C. Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450 Expert Opin. Drug Metab. Toxicol. 2008, 4, 513-527 (Pubitemid 351890736)
-
(2008)
Expert Opinion on Drug Metabolism and Toxicology
, vol.4
, Issue.5
, pp. 513-527
-
-
Stjernschantz, E.1
Vermeulen, N.P.E.2
Oostenbrink, C.3
-
10
-
-
0037431382
-
A model for predicting likely sites of CYP3A4-mediated metabolism on drug-like molecules
-
DOI 10.1021/jm020400s
-
Singh, S. B.; Shen, L. Q.; Walker, M. J.; Sheridan, R. P. A model for predicting likely sites of CYP3A4-mediated metabolism on drug-like molecules J. Med. Chem. 2003, 46, 1330-1336 (Pubitemid 36512698)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.8
, pp. 1330-1336
-
-
Singh, S.B.1
Shen, L.Q.2
Walker, M.J.3
Sheridan, R.P.4
-
11
-
-
34447515639
-
Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9
-
DOI 10.1021/jm0613471
-
Sheridan, R. P.; Korzekwa, K. R.; Torres, R. A.; Walker, M. J. Empirical regioselectivity models for human cytochromes p450 3A4, 2D6, and 2C9 J. Med. Chem. 2007, 50, 3173-3184 (Pubitemid 47065966)
-
(2007)
Journal of Medicinal Chemistry
, vol.50
, Issue.14
, pp. 3173-3184
-
-
Sheridan, R.P.1
Korzekwa, K.R.2
Torres, R.A.3
Walker, M.J.4
-
12
-
-
65549103878
-
Site of metabolism prediction for six biotransformations mediated by cytochromes P450
-
Zheng, M. Y.; Luo, X. M.; Shen, Q. C.; Wang, Y.; Du, Y.; Zhu, W. L.; Jiang, H. L. Site of metabolism prediction for six biotransformations mediated by cytochromes P450 Bioinformatics 2009, 25, 1251-1258
-
(2009)
Bioinformatics
, vol.25
, pp. 1251-1258
-
-
Zheng, M.Y.1
Luo, X.M.2
Shen, Q.C.3
Wang, Y.4
Du, Y.5
Zhu, W.L.6
Jiang, H.L.7
-
13
-
-
73449135498
-
Fast prediction of cytochrome P450 mediated drug metabolism
-
Rydberg, P.; Vasanthanathan, P.; Oostenbrink, C.; Olsen, L. Fast prediction of cytochrome P450 mediated drug metabolism ChemMedChem 2009, 4, 2070-2079
-
(2009)
ChemMedChem
, vol.4
, pp. 2070-2079
-
-
Rydberg, P.1
Vasanthanathan, P.2
Oostenbrink, C.3
Olsen, L.4
-
14
-
-
77953932263
-
SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism
-
Rydberg, P.; Gloriam, D. E.; Zaretzki, J.; Breneman, C.; Olsen, L. SMARTCyp: a 2D method for prediction of cytochrome P450-mediated drug metabolism ACS Med. Chem. Lett. 2010, 1, 96-100
-
(2010)
ACS Med. Chem. Lett.
, vol.1
, pp. 96-100
-
-
Rydberg, P.1
Gloriam, D.E.2
Zaretzki, J.3
Breneman, C.4
Olsen, L.5
-
15
-
-
33646092472
-
Crystal structure of human cytochrome P450 2D6
-
DOI 10.1074/jbc.M511232200
-
Rowland, P.; Blaney, F. E.; Smyth, M. G.; Jones, J. J.; Leydon, V. R.; Oxbrow, A. K.; Lewis, C. J.; Tennant, M. G.; Modi, S.; Eggleston, D. S.; Chenery, R. J.; Bridges, A. M. Crystal structure of human cytochrome P450 2D6 J. Biol. Chem. 2006, 281, 7614-7622 (Pubitemid 43847532)
-
(2006)
Journal of Biological Chemistry
, vol.281
, Issue.11
, pp. 7614-7622
-
-
Rowland, P.1
Blaney, F.E.2
Smyth, M.G.3
Jones, J.J.4
Leydon, V.R.5
Oxbrow, A.K.6
Lewis, C.J.7
Tennant, M.G.8
Modi, S.9
Eggleston, D.S.10
Chenery, R.J.11
Bridges, A.M.12
-
16
-
-
33646107162
-
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking
-
de Graaf, C.; Oostenbrink, C.; Keizers, P. H. J.; van der Wijst, T.; Jongejan, A.; Vermeulen, N. P. E. Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking J. Med. Chem. 2006, 49, 2417-2430
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2417-2430
-
-
De Graaf, C.1
Oostenbrink, C.2
Keizers, P.H.J.3
Van Der Wijst, T.4
Jongejan, A.5
Vermeulen, N.P.E.6
-
17
-
-
0028909989
-
Stereoselective hydroxylation of norcamphor by cytochrome P450cam. Experimental verification of molecular dynamics simulations
-
Loida, P. J.; Sligar, S. G.; Paulsen, M. D.; Arnold, G. E.; Ornstein, R. L. Stereoselective hydroxylation of norcamphor by cytochrome P450cam. Experimental verification of molecular dynamics simulations J. Biol. Chem. 1995, 270, 5326-5330
-
(1995)
J. Biol. Chem.
, vol.270
, pp. 5326-5330
-
-
Loida, P.J.1
Sligar, S.G.2
Paulsen, M.D.3
Arnold, G.E.4
Ornstein, R.L.5
-
18
-
-
57349106476
-
Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: A combined approach of molecular dynamics and ligand docking
-
Hritz, J.; de Ruiter, A.; Oostenbrink, C. Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking J. Med. Chem. 2008, 51, 7469-7477
-
(2008)
J. Med. Chem.
, vol.51
, pp. 7469-7477
-
-
Hritz, J.1
De Ruiter, A.2
Oostenbrink, C.3
-
19
-
-
27444434892
-
MetaSite: Understanding metabolism in human cytochromes from the perspective of the chemist
-
DOI 10.1021/jm050529c
-
Cruciani, G.; Carosati, E.; De Boeck, B.; Ethirajulu, K.; Mackie, C.; Howe, T.; Vianello, R. MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist J. Med. Chem. 2005, 48, 6970-6979 (Pubitemid 41533118)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.22
, pp. 6970-6979
-
-
Cruciani, G.1
Carosati, E.2
De Boeck, B.3
Ethirajulu, K.4
Mackie, C.5
Howe, T.6
Vianello, R.7
-
20
-
-
0033529017
-
Novel approach to predicting P450-mediated drug metabolism: Development of a combined protein and pharmacophore model for CYP2D6
-
DOI 10.1021/jm981118h
-
de Groot, M. J.; Ackland, M. J.; Horne, V. A.; Alex, A. A.; Jones, B. C. Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6 J. Med. Chem. 1999, 42, 1515-1524 (Pubitemid 29226723)
-
(1999)
Journal of Medicinal Chemistry
, vol.42
, Issue.9
, pp. 1515-1524
-
-
De Groot, M.J.1
Ackland, M.J.2
Horne, V.A.3
Alex, A.A.4
Jones, B.C.5
-
21
-
-
35748982413
-
Geometry-Based Sampling of Conformational Transitions in Proteins
-
DOI 10.1016/j.str.2007.09.017, PII S0969212607003681
-
Seeliger, D.; Haas, J.; de Groot, B. L. Geometry-based sampling of conformational transitions in proteins Structure 2007, 15, 1482-1492 (Pubitemid 350051928)
-
(2007)
Structure
, vol.15
, Issue.11
, pp. 1482-1492
-
-
Seeliger, D.1
Haas, J.2
De Groot, B.L.3
-
22
-
-
0031473847
-
SWISS-MODEL and the Swiss-PdbViewer: An environment for comparative protein modeling
-
DOI 10.1002/elps.1150181505
-
Guex, N.; Peitsch, M. C. SWISS-MODEL and the Swiss-PdbViewer: an environment for comparative protein modeling Electrophoresis 1997, 18, 2714-2723 (Pubitemid 28059943)
-
(1997)
Electrophoresis
, vol.18
, Issue.15
, pp. 2714-2723
-
-
Guex, N.1
Peitsch, M.C.2
-
23
-
-
0031691414
-
Interaction of terfenadine and its primary metabolites with cytochrome P450 2D6
-
Jones, B. C.; Hyland, R.; Ackland, M.; Tyman, C. A.; Smith, D. A. Interaction of terfenadine and its primary metabolites with cytochrome P450 2D6 Drug Metab. Dispos. 1998, 26, 875-882 (Pubitemid 28452054)
-
(1998)
Drug Metabolism and Disposition
, vol.26
, Issue.9
, pp. 875-882
-
-
Jones, B.C.1
Hyland, R.2
Ackland, M.3
Tyman, C.A.4
Smith, D.A.5
-
24
-
-
0029040522
-
Metabolism of terfenadine associated with CYP3A(4) activity in human hepatic microsomes
-
Ling, K. H. J.; Leeson, G. A.; Burmaster, S. D.; Hook, R. H.; Reith, M. K.; Cheng, L. K. Metabolism of terfenadine associated with CYP3A(4) activity in human hepatic microsomes Drug Metab. Dispos. 1995, 23, 631-636
-
(1995)
Drug Metab. Dispos.
, vol.23
, pp. 631-636
-
-
Ling, K.H.J.1
Leeson, G.A.2
Burmaster, S.D.3
Hook, R.H.4
Reith, M.K.5
Cheng, L.K.6
-
25
-
-
0034751363
-
In vitro metabolism of mirtazapine enantiomers by human cytochrome P450 enzymes
-
DOI 10.1002/hup.328
-
Dodd, S.; Boulton, D.; Burrows, G.; De, V. C.; Norman, T. In vitro metabolism of mirtazapine enantiomers by human cytochrome P450 enzymes Hum. Psychopharmacol. 2001, 16, 541-544 (Pubitemid 33014650)
-
(2001)
Human Psychopharmacology
, vol.16
, Issue.7
, pp. 541-544
-
-
Dodd, S.1
Boulton, D.W.2
Burrows, G.D.3
De Lindsay Vane, C.4
Norman, T.R.5
-
26
-
-
0034031910
-
Regioselective hydroxylation of debrisoquine by cytochrome P4502D6: Implications for active site modelling
-
Lightfoot, T.; Ellis, S. W.; Mahling, J.; Ackland, M. J.; Blaney, F. E.; Bijloo, G. J.; De Groot, M. J.; Vermeulen, N. P. E.; Blackburn, G. M.; Lennard, M. S.; Tucker, G. T. Regioselective hydroxylation of debrisoquine by cytochrome P4502D6: implications for active site modelling Xenobiotica 2000, 30, 219-233 (Pubitemid 30179137)
-
(2000)
Xenobiotica
, vol.30
, Issue.3
, pp. 219-233
-
-
Lightfoot, T.1
Ellis, S.W.2
Mahling, J.3
Ackland, M.J.4
Blaney, F.E.5
Bijloo, G.J.6
De Groot, M.J.7
Vermeulen, N.P.E.8
Blackburn, G.M.9
Lennard, M.S.10
Tucker, G.T.11
-
27
-
-
0027990736
-
Bufuralol hydroxylation by cytochrome P450 2D6 and 1A2 enzymes in human liver microsomes
-
Yamazaki, H.; Guo, Z. Y.; Persmark, M.; Mimura, M.; Inoue, K.; Guengerich, F. P.; Shimada, T. Bufuralol hydroxylation by cytochrome P450 2D6 and 1A2 enzymes in human liver microsomes Mol. Pharmacol. 1994, 46, 568-577 (Pubitemid 24296693)
-
(1994)
Molecular Pharmacology
, vol.46
, Issue.3
, pp. 568-577
-
-
Yamazaki, H.1
Guo, Z.2
Persmark, M.3
Mimura, M.4
Inoue, K.5
Guengerich, F.P.6
Shimada, T.7
-
28
-
-
0029827090
-
Oxidative metabolism of flunarizine and cinnarizine by microsomes from B-lymphoblastoid cell lines expressing human cytochrome P450 enzymes
-
Kariya, S.; Isozaki, S.; Uchino, K.; Suzuki, T.; Narimatsu, S. Oxidative metabolism of flunarizine and cinnarizine by microsomes from B-lymphoblastoid cell lines expressing human cytochrome P450 enzymes Biol. Pharm. Bull. 1996, 19, 1511-1514 (Pubitemid 26403264)
-
(1996)
Biological and Pharmaceutical Bulletin
, vol.19
, Issue.11
, pp. 1511-1514
-
-
Kariya, S.1
Isozaki, S.2
Uchino, K.3
Suzuki, T.4
Narimatsu, S.5
-
29
-
-
37749011993
-
Epik: A software program for pKa prediction and protonation state generation for drug-like molecules
-
Shelley, J. C.; Cholleti, A.; Frye, L. L.; Greenwood, J. R.; Timlin, M. R.; Uchimaya, M. Epik: a software program for pKa prediction and protonation state generation for drug-like molecules J. Comput.-Aided Mol. Des. 2007, 21, 681-691
-
(2007)
J. Comput.-Aided Mol. Des.
, vol.21
, pp. 681-691
-
-
Shelley, J.C.1
Cholleti, A.2
Frye, L.L.3
Greenwood, J.R.4
Timlin, M.R.5
Uchimaya, M.6
-
30
-
-
12144289984
-
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
-
DOI 10.1021/jm0306430
-
Friesner, R. A.; Banks, J. L.; Murphy, R. B.; Halgren, T. A.; Klicic, J. J.; Mainz, D. T.; Repasky, M. P.; Knoll, E. H.; Shelley, M.; Perry, J. K.; Shaw, D. E.; Francis, P.; Shenkin, P. S. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy J. Med. Chem. 2004, 47, 1739-1749 (Pubitemid 38380917)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.7
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
Repasky, M.P.7
Knoll, E.H.8
Shelley, M.9
Perry, J.K.10
Shaw, D.E.11
Francis, P.12
Shenkin, P.S.13
-
31
-
-
33750124980
-
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
-
DOI 10.1021/jm051256o
-
Friesner, R. A.; Murphy, R. B.; Repasky, M. P.; Frye, L. L.; Greenwood, J. R.; Halgren, T. A.; Sanschagrin, P. C.; Mainz, D. T. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes J. Med. Chem. 2006, 49, 6177-6196 (Pubitemid 44595196)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.21
, pp. 6177-6196
-
-
Friesner, R.A.1
Murphy, R.B.2
Repasky, M.P.3
Frye, L.L.4
Greenwood, J.R.5
Halgren, T.A.6
Sanschagrin, P.C.7
Mainz, D.T.8
-
32
-
-
33646023117
-
An introduction to ROC analysis
-
Fawcett, T. An introduction to ROC analysis Pattern Recognit. Lett. 2006, 27, 861-874
-
(2006)
Pattern Recognit. Lett.
, vol.27
, pp. 861-874
-
-
Fawcett, T.1
-
33
-
-
4644275807
-
Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes
-
Meunier, B.; de Visser, S. P.; Shaik, S. Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes Chem. Rev. 2004, 104, 3947-3980
-
(2004)
Chem. Rev.
, vol.104
, pp. 3947-3980
-
-
Meunier, B.1
De Visser, S.P.2
Shaik, S.3
-
34
-
-
0015866154
-
Environment and exposure to solvent of protein atoms. Lysozyme and insulin
-
Shrake, A.; Rupley, J. A. Environment and exposure to solvent of protein atoms. Lysozyme and insulin J. Mol. Biol. 1973, 79, 351-371
-
(1973)
J. Mol. Biol.
, vol.79
, pp. 351-371
-
-
Shrake, A.1
Rupley, J.A.2
-
35
-
-
70049114950
-
Detection of functional modes in protein dynamics
-
e1000480
-
Hub, J. S.; de Groot, B. L. Detection of functional modes in protein dynamics PLoS Comput. Biol. 2009, 5 e1000480
-
(2009)
PLoS Comput. Biol.
, vol.5
-
-
Hub, J.S.1
De Groot, B.L.2
-
36
-
-
48249143990
-
ChemmineR: A compound mining framework for R
-
Cao, Y.; Charisi, A.; Cheng, L. C.; Jiang, T.; Girke, T. ChemmineR: a compound mining framework for R Bioinformatics 2008, 24, 1733-1734
-
(2008)
Bioinformatics
, vol.24
, pp. 1733-1734
-
-
Cao, Y.1
Charisi, A.2
Cheng, L.C.3
Jiang, T.4
Girke, T.5
-
37
-
-
0037423276
-
Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6
-
DOI 10.1074/jbc.M209519200
-
Paine, M. J. I.; McLaughlin, L. A.; Flanagan, J. U.; Kemp, C. A.; Sutcliffe, M. J.; Roberts, G. C. K.; Wolf, C. R. Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6 J. Biol. Chem. 2003, 278, 4021-4027 (Pubitemid 36801135)
-
(2003)
Journal of Biological Chemistry
, vol.278
, Issue.6
, pp. 4021-4027
-
-
Paine, M.J.I.1
McLaughlin, L.A.2
Flanagan, J.U.3
Kemp, C.A.4
Sutcliffe, M.J.5
Roberts, G.C.K.6
Wolf, C.R.7
-
38
-
-
54349105906
-
Molecular basis of CYP2D6-mediated N-dealkylation: Balance between metabolic clearance routes and enzyme inhibition
-
Bonn, B.; Masimirembwa, C. M.; Aristei, Y.; Zamora, I. Molecular basis of CYP2D6-mediated N-dealkylation: balance between metabolic clearance routes and enzyme inhibition Drug Metab. Dispos. 2008, 36, 2199-2210
-
(2008)
Drug Metab. Dispos.
, vol.36
, pp. 2199-2210
-
-
Bonn, B.1
Masimirembwa, C.M.2
Aristei, Y.3
Zamora, I.4
-
39
-
-
0034973773
-
Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity
-
Guengerich, F. P. Common and uncommon cytochrome P450 reactions related to metabolism and chemical toxicity Chem. Res. Toxicol. 2001, 14, 611-650 (Pubitemid 32565712)
-
(2001)
Chemical Research in Toxicology
, vol.14
, Issue.6
, pp. 611-650
-
-
Guengerich, F.P.1
-
40
-
-
34249819058
-
Variations on a (t)heme - Novel mechanisms, redox partners and catalytic functions in the cytochrome P450 superfamily
-
DOI 10.1039/b604190f
-
Munro, A. W.; Girvan, H. M.; McLean, K. J. Variations on a (t)heme - novel mechanisms, redox partners and catalytic functions in the cytochrome P450 superfamily Nat. Prod. Rep. 2007, 24, 585-609 (Pubitemid 46848711)
-
(2007)
Natural Product Reports
, vol.24
, Issue.3
, pp. 585-609
-
-
Munro, A.W.1
Girvan, H.M.2
McLean, K.J.3
-
41
-
-
25144520939
-
Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling
-
DOI 10.1021/ja0520924
-
Bathelt, C. M.; Zurek, J.; Mulholland, A. J.; Harvey, J. N. Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling J. Am. Chem. Soc. 2005, 127, 12900-12908 (Pubitemid 41339174)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.37
, pp. 12900-12908
-
-
Bathelt, C.M.1
Zurek, J.2
Mulholland, A.J.3
Harvey, J.N.4
-
42
-
-
13944263886
-
Comparison of automated docking programs as virtual screening tools
-
DOI 10.1021/jm049798d
-
Cummings, M. D.; DesJarlais, R. L.; Gibbs, A. C.; Mohan, V.; Jaeger, E. P. Comparison of automated docking programs as virtual screening tools J. Med. Chem. 2005, 48, 962-976 (Pubitemid 40270442)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.4
, pp. 962-976
-
-
Cummings, M.D.1
DesJarlais, R.L.2
Gibbs, A.C.3
Mohan, V.4
Jaeger, E.P.5
-
43
-
-
75749127293
-
Role of water in molecular docking simulations of cytochrome P450 2D6
-
Santos, R.; Hritz, J.; Oostenbrink, C. Role of water in molecular docking simulations of cytochrome P450 2D6 J. Chem. Inf. Model. 2010, 50, 146-154
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 146-154
-
-
Santos, R.1
Hritz, J.2
Oostenbrink, C.3
-
44
-
-
0030931612
-
Prediction of protein conformational freedom from distance constraints
-
DOI 10.1002/(SICI)1097-0134(199710)29:2<240::AID-PROT11>3.0.CO;2-O
-
de Groot, B. L.; vanAalten, D. M. F.; Scheek, R. M.; Amadei, A.; Vriend, G.; Berendsen, H. J. C. Prediction of protein conformational freedom from distance constraints Proteins 1997, 29, 240-251 (Pubitemid 27430938)
-
(1997)
Proteins: Structure, Function and Genetics
, vol.29
, Issue.2
, pp. 240-251
-
-
De Groot, B.L.1
Van Aalten, D.M.F.2
Scheek, R.M.3
Amadei, A.4
Vriend, G.5
Berendsen, H.J.C.6
-
45
-
-
58149333699
-
What induces pocket openings on protein surface patches involved in protein-protein interactions?
-
Eyrisch, S.; Helms, V. What induces pocket openings on protein surface patches involved in protein-protein interactions? J. Comput.-Aided Mol. Des. 2009, 23, 73-86
-
(2009)
J. Comput.-Aided Mol. Des.
, vol.23
, pp. 73-86
-
-
Eyrisch, S.1
Helms, V.2
-
46
-
-
0001616080
-
Replica-exchange molecular dynamics method for protein folding
-
PII S0009261499011239
-
Sugita, Y.; Okamoto, Y. Replica-exchange molecular dynamics method for protein folding Chem. Phys. Lett. 1999, 314, 141-151 (Pubitemid 129556751)
-
(1999)
Chemical Physics Letters
, vol.314
, Issue.1-2
, pp. 141-151
-
-
Sugita, Y.1
Okamoto, Y.2
-
47
-
-
78651367226
-
Improved replica exchange method for native-state protein sampling
-
Moors, S. L. C.; Michielssens, S.; Ceulemans, A. Improved replica exchange method for native-state protein sampling J. Chem. Theory Comput. 2011, 7, 231-237
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 231-237
-
-
Moors, S.L.C.1
Michielssens, S.2
Ceulemans, A.3
-
48
-
-
33846000313
-
Ensemble docking of multiple protein structures: Considering protein structural variations in molecular docking
-
Huang, S. Y.; Zou, X. Q. Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking Proteins 2007, 66, 399-421
-
(2007)
Proteins
, vol.66
, pp. 399-421
-
-
Huang, S.Y.1
Zou, X.Q.2
|