-
1
-
-
48249154237
-
Predictive QSAR models for polyspecific drug targets: The importance of feature selection
-
Janecek, A.; Demel, M.A.; Thai, K.M.; Ecker, G.F.; Gansterer, W. Predictive QSAR models for polyspecific drug targets: the importance of feature selection Curr. Comput. Aided Drug Des., 2008, 4(2), 91-110.
-
(2008)
Curr. Comput. Aided Drug Des
, vol.4
, Issue.2
, pp. 91-110
-
-
Janecek, A.1
Demel, M.A.2
Thai, K.M.3
Ecker, G.F.4
Gansterer, W.5
-
2
-
-
41549102797
-
Computational models forprediction of interactions with ABC-transporter
-
Ecker, G.F.; Stockner, T.; Chiba, P. Computational models forprediction of interactions with ABC-transporter. Drug Discov. Today., 2008, 13, 311-317.
-
(2008)
Drug Discov. Today
, vol.13
, pp. 311-317
-
-
Ecker, G.F.1
Stockner, T.2
Chiba, P.3
-
3
-
-
22144435529
-
In silico screening of promiscuous targets and antitargets
-
Ecker, G.F. In silico screening of promiscuous targets and antitargets. Chemistry Today, 2005, 23, 39-42.
-
(2005)
Chemistry Today
, vol.23
, pp. 39-42
-
-
Ecker, G.F.1
-
4
-
-
77956951744
-
Pharmacophores in drug research
-
Langer, T. Pharmacophores in drug research. Mol. Inf., 2010, 29(6-7), 470-475.
-
(2010)
Mol. Inf
, vol.29
, Issue.6-7
, pp. 470-475
-
-
Langer, T.1
-
5
-
-
85026053788
-
-
Wermuth, C.G.; Ganellin, C.R.; Lindberg, P.; Mitscher, L.A. PureApplied Chem., 1998; Vol. 70, pp. 1129-1143.
-
(1998)
PureApplied Chem
, vol.70
, pp. 1129-1143
-
-
Wermuth, C.G.1
Ganellin, C.R.2
Lindberg, P.3
Mitscher, L.A.4
-
6
-
-
79958847948
-
Structure-based pharmacophores for virtual screening
-
Löwer, M.; Proschak, E. Structure-based pharmacophores for virtual screening. Mol. Inf., 2011, 30(5), 398-404.
-
(2011)
Mol. Inf
, vol.30
, Issue.5
, pp. 398-404
-
-
Löwer, M.1
Proschak, E.2
-
7
-
-
0032900953
-
Biochemical, cellular, and pharmacological aspects of the multidrug transporter
-
Ambudkar, S.V.; Dey, S.; Hrycyna, C.A.; Ramachandra, M.; Pastan, I.; Gottesman, M.M. Biochemical, cellular, and pharmacological aspects of the multidrug transporter. Annu. Rev. Pharmacol. Toxicol., 1999, 39, 361-398.
-
(1999)
Annu. Rev. Pharmacol. Toxicol
, vol.39
, pp. 361-398
-
-
Ambudkar, S.V.1
Dey, S.2
Hrycyna, C.A.3
Ramachandra, M.4
Pastan, I.5
Gottesman, M.M.6
-
8
-
-
0345411341
-
P-glycoprotein and cytochrome P-450 3A inhibition: Dissociation of inhibitory potencies
-
Wandel, C.; Kim, R.B.; Kajiji, S.; Guengerich, P.; Wilkinson, G.R.; Wood, A.J. P-glycoprotein and cytochrome P-450 3A inhibition: dissociation of inhibitory potencies. Cancer Res., 1999, 59(16), 3944-3948.
-
(1999)
Cancer Res
, vol.59
, Issue.16
, pp. 3944-3948
-
-
Wandel, C.1
Kim, R.B.2
Kajiji, S.3
Guengerich, P.4
Wilkinson, G.R.5
Wood, A.J.6
-
9
-
-
0346728729
-
The ABCs of drug transport inintestine and liver: Efflux proteins limiting drug absorption and bioavailability
-
Chan, L.M.; Lowes, S.; Hirst, B.H. The ABCs of drug transport inintestine and liver: efflux proteins limiting drug absorption and bioavailability. Eur. J. Pharm. Sci., 2004, 21(1), 25-51.
-
(2004)
Eur. J. Pharm. Sci
, vol.21
, Issue.1
, pp. 25-51
-
-
Chan, L.M.1
Lowes, S.2
Hirst, B.H.3
-
10
-
-
0036364467
-
Multidrug resistance incancer: Role of ATP-dependent transporters
-
Gottesman, M.M.; Fojo, T.; Bates, S.E. Multidrug resistance incancer: role of ATP-dependent transporters. Nat. Rev. Cancer, 2002, 2(1), 48-58.
-
(2002)
Nat. Rev. Cancer
, vol.2
, Issue.1
, pp. 48-58
-
-
Gottesman, M.M.1
Fojo, T.2
Bates, S.E.3
-
11
-
-
84899775182
-
Drug interactions-principles, examples and clinicalconsequences
-
Cascorbi, I. Drug interactions-principles, examples and clinicalconsequences. Medicine, 2012, 109(33/34), 546-555.
-
(2012)
Medicine
, vol.109
, Issue.33-34
, pp. 546-555
-
-
Cascorbi, I.1
-
12
-
-
63449139456
-
Structure of P-glycoprotein reveals a molecular basis for polyspecific drug binding
-
Aller, S.G.; Yu, J.; Ward, A.; Weng, Y.; Chittaboina, S.; Zhuo, R.; Harrell, P.M.; Trinh, Y.T.; Zhang, Q.; Urbatsch, I.L.; Chang, G. Structure of P-glycoprotein reveals a molecular basis for polyspecific drug binding. Science, 2009, 323(5922), 1718-1722.
-
(2009)
Science
, vol.323
, Issue.5922
, pp. 1718-1722
-
-
Aller, S.G.1
Yu, J.2
Ward, A.3
Weng, Y.4
Chittaboina, S.5
Zhuo, R.6
Harrell, P.M.7
Trinh, Y.T.8
Zhang, Q.9
Urbatsch, I.L.10
Chang, G.11
-
13
-
-
0037137614
-
Pharmacophore model of drugs involved inP-glycoprotein multidrug resistance: Explanation of structural variety (hypothesis)
-
Pajeva, I.K.; Wiese, M. Pharmacophore model of drugs involved inP-glycoprotein multidrug resistance: explanation of structural variety (hypothesis). J. Med. Chem., 2002, 45(26), 5671-5686.
-
(2002)
J. Med. Chem
, vol.45
, Issue.26
, pp. 5671-5686
-
-
Pajeva, I.K.1
Wiese, M.2
-
14
-
-
31944448791
-
Molecular Modeling of P-Glycoprotein and Related Drugs
-
Pajeva, I.; Globisch, C.; Fleischer, R.; Tsakovska, I.; Wiese, M. Molecular Modeling of P-Glycoprotein and Related Drugs. Med. Chem. Res., 2005, 14(2), 106-117.
-
(2005)
Med. Chem. Res
, vol.14
, Issue.2
, pp. 106-117
-
-
Pajeva, I.1
Globisch, C.2
Fleischer, R.3
Tsakovska, I.4
Wiese, M.5
-
15
-
-
18344390872
-
Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein
-
Ekins, S.; Kim, R.B.; Leake, B.F.; Dantzig, A.H.; Schuetz, E.G.; Lan, L.B.; Yasuda, K.; Shepard, R.L.; Winter, M.A.; Schuetz, J.D.; Wikel, J.H.; Wrighton, S.A. Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein. Mol. Pharmacol., 2002, 61(5), 964-973.
-
(2002)
Mol. Pharmacol
, vol.61
, Issue.5
, pp. 964-973
-
-
Ekins, S.1
Kim, R.B.2
Leake, B.F.3
Dantzig, A.H.4
Schuetz, E.G.5
Lan, L.B.6
Yasuda, K.7
Shepard, R.L.8
Winter, M.A.9
Schuetz, J.D.10
Wikel, J.H.11
Wrighton, S.A.12
-
16
-
-
18344364851
-
Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates
-
Ekins, S.; Kim, R.B.; Leake, B.F.; Dantzig, A.H.; Schuetz, E.G.; Lan, L.B.; Yasuda, K.; Shepard, R.L.; Winter, M.A.; Schuetz, J.D.; Wikel, J.H.; Wrighton, S.A. Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates. Mol. Pharmacol., 2002, 61(5), 974-981.
-
(2002)
Mol. Pharmacol
, vol.61
, Issue.5
, pp. 974-981
-
-
Ekins, S.1
Kim, R.B.2
Leake, B.F.3
Dantzig, A.H.4
Schuetz, E.G.5
Lan, L.B.6
Yasuda, K.7
Shepard, R.L.8
Winter, M.A.9
Schuetz, J.D.10
Wikel, J.H.11
Wrighton, S.A.12
-
17
-
-
0036893219
-
Characterization of two pharmacophores on the multidrug transporter P-glycoprotein
-
Garrigues, A.; Loiseau, N.; Delaforge, M.; Ferte, J.; Garrigos, M.; Andre, F.; Orlowski, S. Characterization of two pharmacophores on the multidrug transporter P-glycoprotein. Mol. Pharmacol., 2002, 62(6), 1288-1298.
-
(2002)
Mol. Pharmacol
, vol.62
, Issue.6
, pp. 1288-1298
-
-
Garrigues, A.1
Loiseau, N.2
Delaforge, M.3
Ferte, J.4
Garrigos, M.5
Andre, F.6
Orlowski, S.7
-
18
-
-
4043109757
-
Leadidentification for modulators of multidrug resistance based on in silico screening with a pharmacophoric feature model
-
Langer, T.; Eder, M.; Hoffmann, R.D.; Chiba, P.; Ecker, G.F. Leadidentification for modulators of multidrug resistance based on in silico screening with a pharmacophoric feature model. Arch. Pharm., 2004, 337(6), 317-327.
-
(2004)
Arch. Pharm
, vol.337
, Issue.6
, pp. 317-327
-
-
Langer, T.1
Eder, M.2
Hoffmann, R.D.3
Chiba, P.4
Ecker, G.F.5
-
19
-
-
33751525373
-
Rapid identification of P-glycoprotein substrates and inhibitors
-
Chang, C.; Bahadduri, P.M.; Polli, J.E.; Swaan, P.W.; Ekins, S.Rapid identification of P-glycoprotein substrates and inhibitors. Drug Metab. Dispos., 2006, 34(12), 1976-1984.
-
(2006)
Drug Metab. Dispos
, vol.34
, Issue.12
, pp. 1976-1984
-
-
Chang, C.1
Bahadduri, P.M.2
Polli, J.E.3
Swaan, P.W.4
Ekins, S.5
-
20
-
-
41649106654
-
Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drugresistant lung cancer cells
-
Zhou, H.; Wu, S.; Zhai, S.; Liu, A.; Sun, Y.; Li, R.; Zhang, Y.; Ekins, S.; Swaan, P.W.; Fang, B.; Zhang, B.; Yan, B. Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drugresistant lung cancer cells. J. Med. Chem., 2008, 51(5), 1242-1251.
-
(2008)
J. Med. Chem
, vol.51
, Issue.5
, pp. 1242-1251
-
-
Zhou, H.1
Wu, S.2
Zhai, S.3
Liu, A.4
Sun, Y.5
Li, R.6
Zhang, Y.7
Ekins, S.8
Swaan, P.W.9
Fang, B.10
Zhang, B.11
Yan, B.12
-
21
-
-
84863355474
-
Pharmacophore-based screening as a clue for the discovery of new p-glycoprotein inhibitors
-
In: Rocha, M.; Riverola, F.; Shatkay, H.; Corchado, J., Eds, Berlin: Springer Berlin/Heidelberg
-
Palmeira, A.; Rodrigues, F.; Sousa, E.; Pinto, M.; Vasconcelos, M.; Fernandes, M. Pharmacophore-based screening as a clue for the discovery of new p-glycoprotein inhibitors. In: Rocha, M.; Riverola, F.; Shatkay, H.; Corchado, J., Eds.; Advances in Bioinformatics, Berlin: Springer Berlin/Heidelberg, 2010; Vol. 74, pp. 175-180.
-
(2010)
Advances In Bioinformatics
, vol.74
, pp. 175-180
-
-
Palmeira, A.1
Rodrigues, F.2
Sousa, E.3
Pinto, M.4
Vasconcelos, M.5
Fernandes, M.6
-
22
-
-
78650916335
-
Kavalac-tone pharmacophores for major cellular drug targets
-
Rowe, A.; Narlawar, R.; Groundwater, P.W.; Ramzan, I. Kavalac-tone pharmacophores for major cellular drug targets. Mini Rev. Med. Chem., 2011, 11(1), 79-83.
-
(2011)
Mini Rev. Med. Chem
, vol.11
, Issue.1
, pp. 79-83
-
-
Rowe, A.1
Narlawar, R.2
Groundwater, P.W.3
Ramzan, I.4
-
23
-
-
0035946985
-
Inhibition of human multidrug resistance P-glycoprotein 1 by analogues of a potent delta-opioid antagonist
-
Lovekamp, T.; Cooper, P.S.; Hardison, J.; Bryant, S.D.; Guerrini, R.; Balboni, G.; Salvadori, S.; Lazarus, L.H. Inhibition of human multidrug resistance P-glycoprotein 1 by analogues of a potent delta-opioid antagonist. Brain Res., 2001, 902(1), 131-134.
-
(2001)
Brain Res
, vol.902
, Issue.1
, pp. 131-134
-
-
Lovekamp, T.1
Cooper, P.S.2
Hardison, J.3
Bryant, S.D.4
Guerrini, R.5
Balboni, G.6
Salvadori, S.7
Lazarus, L.H.8
-
24
-
-
84857915261
-
Relationship between structure and P-glycoprotein inhibitory activity of dimeric peptides related to the Dmt-Tic pharmacophore
-
Ambo, A.; Ohkatsu, H.; Minamizawa, M.; Watanabe, H.; Suga-wara, S.; Nitta, K.; Tsuda, Y.; Okada, Y.; Sasaki, Y. Relationship between structure and P-glycoprotein inhibitory activity of dimeric peptides related to the Dmt-Tic pharmacophore. Bioorg. Med. Chem. Lett., 2012, 22(6), 2192-2194.
-
(2012)
Bioorg. Med. Chem. Lett
, vol.22
, Issue.6
, pp. 2192-2194
-
-
Ambo, A.1
Ohkatsu, H.2
Minamizawa, M.3
Watanabe, H.4
Suga-Wara, S.5
Nitta, K.6
Tsuda, Y.7
Okada, Y.8
Sasaki, Y.9
-
25
-
-
33947183028
-
A novel approach using pharmacophore ensem-ble/support vector machine (PhE/SVM) for prediction of hERG liability
-
M.K. A novel approach using pharmacophore ensem-ble/support vector machine (PhE/SVM) for prediction of hERG liability. Chem. Res. Toxicol., 2007, 20(2), 217-226.
-
(2007)
Chem. Res. Toxicol
, vol.20
, Issue.2
, pp. 217-226
-
-
Leong, M.K.1
-
26
-
-
84863385532
-
Prediction of Promiscuous P-Glycoprotein Inhibition Using a Novel Machine Learning Scheme
-
Leong, M.K.; Chen, H.B.; Shih, Y.H. Prediction of Promiscuous P-Glycoprotein Inhibition Using a Novel Machine Learning Scheme. Plos One, 2012, 7(3), e33829.
-
(2012)
Plos One
, vol.7
, Issue.3
-
-
Leong, M.K.1
Chen, H.B.2
Shih, Y.H.3
-
27
-
-
80054726684
-
Predicting activation of the promiscuous human pregnane X receptor by pharmacophore ensemble/support vector machine approach
-
Chen, C.N.; Shih, Y.H.; Ding, Y.L.; Leong, M.K. Predicting activation of the promiscuous human pregnane X receptor by pharmacophore ensemble/support vector machine approach. Chem. Res. Toxicol., 2011, 24(10), 1765-1778.
-
(2011)
Chem. Res. Toxicol
, vol.24
, Issue.10
, pp. 1765-1778
-
-
Chen, C.N.1
Shih, Y.H.2
Ding, Y.L.3
Leong, M.K.4
-
28
-
-
77949371041
-
Perspective of P-glycoprotein modulating agents in oncology and neurodegenerative diseases: Pharmaceutical, biological, and diagnostic potentials
-
Colabufo, N.A.; Berardi, F.; Cantore, M.; Contino, M.; Inglese, C.; Niso, M.; Perrone, R. Perspective of P-glycoprotein modulating agents in oncology and neurodegenerative diseases: pharmaceutical, biological, and diagnostic potentials. J. Med. Chem., 2010, 53(5), 1883-1897.
-
(2010)
J. Med. Chem
, vol.53
, Issue.5
, pp. 1883-1897
-
-
Colabufo, N.A.1
Berardi, F.2
Cantore, M.3
Contino, M.4
Inglese, C.5
Niso, M.6
Perrone, R.7
-
29
-
-
77958004738
-
Substrates, inhibitors and activators of P-glycoprotein: Candidates for radiolabeling and imaging perspectives
-
Colabufo, N.A.; Berardi, F.; Perrone, M.G.; Capparelli, E.; Canto-re, M.; Inglese, C.; Perrone, R. Substrates, inhibitors and activators of P-glycoprotein: candidates for radiolabeling and imaging perspectives. Curr. Top. Med. Chem., 2010, 10(17), 1703-1714.
-
(2010)
Curr. Top. Med. Chem
, vol.10
, Issue.17
, pp. 1703-1714
-
-
Colabufo, N.A.1
Berardi, F.2
Perrone, M.G.3
Capparelli, E.4
Canto-Re, M.5
Inglese, C.6
Perrone, R.7
-
30
-
-
68049096272
-
Sipholane triterpenoids: Chemistry, reversal of ABCB1/P-glycoproteinmediated multidrug resistance, and pharmacophore modeling
-
Jain, S.; Abraham, I.; Carvalho, P.; Kuang, Y.H.; Shaala, L.A.; Youssef, D.T.; Avery, M.A.; Chen, Z.S.; El Sayed, K.A. Sipholane triterpenoids: chemistry, reversal of ABCB1/P-glycoproteinmediated multidrug resistance, and pharmacophore modeling. J. Nat. Prod., 2009, 72(7), 1291-1298.
-
(2009)
J. Nat. Prod
, vol.72
, Issue.7
, pp. 1291-1298
-
-
Jain, S.1
Abraham, I.2
Carvalho, P.3
Kuang, Y.H.4
Shaala, L.A.5
Youssef, D.T.6
Avery, M.A.7
Chen, Z.S.8
El Sayed, K.A.9
-
31
-
-
79959764016
-
To-ward a better pharmacophore description of P-glycoprotein modulators, based on macrocyclic diterpenes from Euphorbia species
-
Ferreira, R.J.; dos Santos, D.J.; Ferreira, M.J.; Guedes, R.C. To-ward a better pharmacophore description of P-glycoprotein modulators, based on macrocyclic diterpenes from Euphorbia species. J. Chem. Inf. Model., 2011, 51(6), 1315-1324.
-
(2011)
J. Chem. Inf. Model
, vol.51
, Issue.6
, pp. 1315-1324
-
-
Ferreira, R.J.1
dos Santos, D.J.2
Ferreira, M.J.3
Guedes, R.C.4
-
32
-
-
84872231481
-
Colon adenocarcinoma multidrug resistance reverted by Euphorbia diterpenes: Structureactivity relationships and pharmacophore modeling
-
Reis, M.; Ferreira, R.J.; Serly, J.; Duarte, N.; Madureira, A.M.; Santos, D.J.; Molnar, J.; Ferreira, M.J. Colon adenocarcinoma multidrug resistance reverted by Euphorbia diterpenes: structureactivity relationships and pharmacophore modeling. Anticancer Agents Med. Chem., 2012, 12(9), 1015-1024.
-
(2012)
Anticancer Agents Med. Chem
, vol.12
, Issue.9
, pp. 1015-1024
-
-
Reis, M.1
Ferreira, R.J.2
Serly, J.3
Duarte, N.4
Madureira, A.M.5
Santos, D.J.6
Molnar, J.7
Ferreira, M.J.8
-
33
-
-
27644577664
-
ABC transporters as multidrug resistance mechanismsand the development of chemosensitizers for their reversal
-
Choi, C.H. ABC transporters as multidrug resistance mechanismsand the development of chemosensitizers for their reversal. Cancer Cell Int., 2005, 5, 30.
-
(2005)
Cancer Cell Int
, vol.5
, pp. 30
-
-
Choi, C.H.1
-
34
-
-
0037171818
-
A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein
-
Penzotti, J.E.; Lamb, M.L.; Evensen, E.; Grootenhuis, P.D. A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein. J. Med. Chem., 2002, 45(9), 1737-1740.
-
(2002)
J. Med. Chem
, vol.45
, Issue.9
, pp. 1737-1740
-
-
Penzotti, J.E.1
Lamb, M.L.2
Evensen, E.3
Grootenhuis, P.D.4
-
35
-
-
37249060640
-
Significance analysis and multiple pharmacophore models for differentiating P-glycoprotein substrates
-
Li, W.X.; Li, L.; Eksterowicz, J.; Ling, X.B.; Cardozo, M. Significance analysis and multiple pharmacophore models for differentiating P-glycoprotein substrates. J. Chem. Inf. Model., 2007, 47(6), 2429-2438.
-
(2007)
J. Chem. Inf. Model
, vol.47
, Issue.6
, pp. 2429-2438
-
-
Li, W.X.1
Li, L.2
Eksterowicz, J.3
Ling, X.B.4
Cardozo, M.5
-
36
-
-
66249134216
-
Synthesis, activity, and pharmacophore development for isatinbeta-thiosemicarbazones with selective activity toward multidrugresistant cells
-
Hall, M.D.; Salam, N.K.; Hellawell, J.L.; Fales, H.M.; Kensler, C.B.; Ludwig, J.A.; Szakacs, G.; Hibbs, D.E.; Gottesman, M.M. Synthesis, activity, and pharmacophore development for isatinbeta-thiosemicarbazones with selective activity toward multidrugresistant cells. J. Med. Chem., 2009, 52(10), 3191-3204.
-
(2009)
J. Med. Chem
, vol.52
, Issue.10
, pp. 3191-3204
-
-
Hall, M.D.1
Salam, N.K.2
Hellawell, J.L.3
Fales, H.M.4
Kensler, C.B.5
Ludwig, J.A.6
Szakacs, G.7
Hibbs, D.E.8
Gottesman, M.M.9
-
37
-
-
0042780275
-
K+ channel structure-activity relationships and mechanisms of drug-induced QT prolongation
-
Clancy, C.E.; Kurokawa, J.; Tateyama, M.; Wehrens, X.H.; Kass, R.S. K+ channel structure-activity relationships and mechanisms of drug-induced QT prolongation. Annu. Rev. Pharmacol. Toxicol., 2003, 43, 441-461.
-
(2003)
Annu. Rev. Pharmacol. Toxicol
, vol.43
, pp. 441-461
-
-
Clancy, C.E.1
Kurokawa, J.2
Tateyama, M.3
Wehrens, X.H.4
Kass, R.S.5
-
38
-
-
33745153776
-
The cardiac hERG/IKr potas-sium channel as pharmacological target: Structure, function, regulation, and clinical applications
-
Thomas, D.; Karle, C.A.; Kiehn, J. The cardiac hERG/IKr potas-sium channel as pharmacological target: structure, function, regulation, and clinical applications. Curr. Pharm. Des., 2006, 12(18), 2271-2283.
-
(2006)
Curr. Pharm. Des
, vol.12
, Issue.18
, pp. 2271-2283
-
-
Thomas, D.1
Karle, C.A.2
Kiehn, J.3
-
39
-
-
1542327276
-
Predicting undesirable drug interactions with promiscu-ous proteins in silico
-
Ekins, S. Predicting undesirable drug interactions with promiscu-ous proteins in silico. Drug Discov. Today, 2004, 9(6), 276-285.
-
(2004)
Drug Discov. Today
, vol.9
, Issue.6
, pp. 276-285
-
-
Ekins, S.1
-
40
-
-
33644524405
-
Are hERG channel inhibition and QTinterval prolongation all there is in drug-induced torsadogenesis? A review of emerging trends
-
Hoffmann, P.; Warner, B. Are hERG channel inhibition and QTinterval prolongation all there is in drug-induced torsadogenesis? A review of emerging trends. J. Pharmacol. Toxicol. Methods, 2006, 53(2), 87-105.
-
(2006)
J. Pharmacol. Toxicol. Methods
, vol.53
, Issue.2
, pp. 87-105
-
-
Hoffmann, P.1
Warner, B.2
-
41
-
-
0038471102
-
The impact of drug-induced QT intervalprolongation on drug discovery and development
-
Fermini, B.; Fossa, A.A. The impact of drug-induced QT intervalprolongation on drug discovery and development. Nat. Rev. Drug Discov., 2003, 2(6), 439-447.
-
(2003)
Nat. Rev. Drug Discov
, vol.2
, Issue.6
, pp. 439-447
-
-
Fermini, B.1
Fossa, A.A.2
-
42
-
-
0035337145
-
HERG K+ chan-nels: Friend and foe
-
Vandenberg, J.I.; Walker, B.D.; Campbell, T.J. HERG K+ chan-nels: friend and foe. Trends Pharmacol. Sci., 2001, 22(5), 240-246.
-
(2001)
Trends Pharmacol. Sci
, vol.22
, Issue.5
, pp. 240-246
-
-
Vandenberg, J.I.1
Walker, B.D.2
Campbell, T.J.3
-
43
-
-
14644412444
-
Predicting drug-hERG channelinteractions that cause acquired long QT syndrome
-
Sanguinetti, M.C.; Mitcheson, J.S. Predicting drug-hERG channelinteractions that cause acquired long QT syndrome. Trends Pharmacol. Sci., 2005, 26(3), 119-124.
-
(2005)
Trends Pharmacol. Sci
, vol.26
, Issue.3
, pp. 119-124
-
-
Sanguinetti, M.C.1
Mitcheson, J.S.2
-
44
-
-
30644474893
-
Pharmacogenetics and cardiac ionchannels
-
Roepke, T.K.; Abbott, G.W. Pharmacogenetics and cardiac ionchannels. Vascul. Pharmacol., 2006, 44(2), 90-106.
-
(2006)
Vascul. Pharmacol
, vol.44
, Issue.2
, pp. 90-106
-
-
Roepke, T.K.1
Abbott, G.W.2
-
45
-
-
11144320454
-
Molecular and clinical determinants of drug-induced long QT syndrome: An iatrogenic channelopathy
-
Abriel, H.; Schlapfer, J.; Keller, D.I.; Gavillet, B.; Buclin, T.; Biol-laz, J.; Stoller, R.; Kappenberger, L. Molecular and clinical determinants of drug-induced long QT syndrome: an iatrogenic channelopathy. Swiss. Med. Wkly., 2004, 134(47-48), 685-694.
-
(2004)
Swiss. Med. Wkly
, vol.134
, Issue.47-48
, pp. 685-694
-
-
Abriel, H.1
Schlapfer, J.2
Keller, D.I.3
Gavillet, B.4
Buclin, T.5
Biol-Laz, J.6
Stoller, R.7
Kappenberger, L.8
-
46
-
-
33745399855
-
Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis
-
Crumb, W.J., Jr.; Ekins, S.; Sarazan, R.D.; Wikel, J.H.; Wrighton, S.A.; Carlson, C.; Beasley, C.M.Jr. Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis. Pharm. Res., 2006, 23(6), 1133-1143.
-
(2006)
Pharm. Res
, vol.23
, Issue.6
, pp. 1133-1143
-
-
Crumb Jr., W.J.1
Ekins, S.2
Sarazan, R.D.3
Wikel, J.H.4
Wrighton, S.A.5
Carlson, C.6
Beasley Jr., C.M.7
-
47
-
-
33645317063
-
HERG potassium channelsand cardiac arrhythmia
-
Sanguinetti, M.C.; Tristani-Firouzi, M. HERG potassium channelsand cardiac arrhythmia. Nature, 2006, 440(7083), 463-469.
-
(2006)
Nature
, vol.440
, Issue.7083
, pp. 463-469
-
-
Sanguinetti, M.C.1
Tristani-Firouzi, M.2
-
48
-
-
28444431652
-
QT interval prolongation: And the beatgoes on
-
Jalaie, M.; Holsworth, D.D. QT interval prolongation: And the beatgoes on. Mini Rev. Med. Chem., 2005, 5(12), 1083-1091.
-
(2005)
Mini Rev. Med. Chem
, vol.5
, Issue.12
, pp. 1083-1091
-
-
Jalaie, M.1
Holsworth, D.D.2
-
49
-
-
14544268139
-
+ channel blockade: Current knowledge and strategies for the early prediction during drug development
-
+ channel blockade: Current knowledge and strategies for the early prediction during drug development. Med. Res. Rev., 2005, 25(2), 133-166.
-
(2005)
Med. Res. Rev
, vol.25
, Issue.2
, pp. 133-166
-
-
Recanatini, M.1
Poluzzi, E.2
Masetti, M.3
Cavalli, A.4
de Ponti, F.5
-
50
-
-
4544303784
-
Torsadogenic cardiotoxicity of antipsychotic drugs: A structural feature, potentially involved in the interaction with cardiac HERG potassium channels
-
Testai, L.; Bianucci, A.M.; Massarelli, I.; Breschi, M.C.; Martinot-ti, E.; Calderone, V. Torsadogenic cardiotoxicity of antipsychotic drugs: a structural feature, potentially involved in the interaction with cardiac HERG potassium channels. Curr. Med. Chem., 2004, 11(20), 2691-2706.
-
(2004)
Curr. Med. Chem
, vol.11
, Issue.20
, pp. 2691-2706
-
-
Testai, L.1
Bianucci, A.M.2
Massarelli, I.3
Breschi, M.C.4
Martinot-Ti, E.5
Calderone, V.6
-
52
-
-
0344492207
-
Relationships between preclinical cardiac electrophysiology, clinical QT interval prolongation and torsade de pointes for a broad range of drugs: Evidence for a provisional safety margin in drug development
-
Redfern, W.S.; Carlsson, L.; Davis, A.S.; Lynch, W.G.; MacKenzie, I.; Palethorpe, S.; Siegl, P.K.; Strang, I.; Sullivan, A.T.; Wallis, R.; Camm, A.J.; Hammond, T.G. Relationships between preclinical cardiac electrophysiology, clinical QT interval prolongation and torsade de pointes for a broad range of drugs: evidence for a provisional safety margin in drug development. Cardiovasc. Res., 2003, 58(1), 32-45.
-
(2003)
Cardiovasc. Res
, vol.58
, Issue.1
, pp. 32-45
-
-
Redfern, W.S.1
Carlsson, L.2
Davis, A.S.3
Lynch, W.G.4
Mackenzie, I.5
Palethorpe, S.6
Siegl, P.K.7
Strang, I.8
Sullivan, A.T.9
Wallis, R.10
Camm, A.J.11
Hammond, T.G.12
-
53
-
-
12344304103
-
Drug-induced block of cardiac HERG potassium channels and development of torsade de pointes arrhythmias: The case of antipsychotics
-
Calderone, V.; Testai, L.; Martinotti, E.; Del Tacca, M.; Breschi, M.C. Drug-induced block of cardiac HERG potassium channels and development of torsade de pointes arrhythmias: the case of antipsychotics. J. Pharm. Pharmacol., 2005, 57(2), 151-161.
-
(2005)
J. Pharm. Pharmacol
, vol.57
, Issue.2
, pp. 151-161
-
-
Calderone, V.1
Testai, L.2
Martinotti, E.3
Del Tacca, M.4
Breschi, M.C.5
-
54
-
-
0142209158
-
Drug induced QT prolongation and torsa-des de pointes
-
Yap, Y.G.; Camm, A.J. Drug induced QT prolongation and torsa-des de pointes. Heart, 2003, 89(11), 1363-1372.
-
(2003)
Heart
, vol.89
, Issue.11
, pp. 1363-1372
-
-
Yap, Y.G.1
Camm, A.J.2
-
55
-
-
4644276334
-
AcquiredQT interval prolongation and HERG: Implications for drug discovery and development
-
Finlayson, K.; Witchel, H.J.; McCulloch, J.; Sharkey, J. AcquiredQT interval prolongation and HERG: implications for drug discovery and development. Eur. J. Pharmacol., 2004, 500(1-3), 129-142.
-
(2004)
Eur. J. Pharmacol
, vol.500
, Issue.1-3
, pp. 129-142
-
-
Finlayson, K.1
Witchel, H.J.2
McCulloch, J.3
Sharkey, J.4
-
56
-
-
0037705711
-
Clinical relevance andmanagement of drug-related QT interval prolongation
-
Crouch, M.A.; Limon, L.; Cassano, A.T. Clinical relevance andmanagement of drug-related QT interval prolongation. Pharmacotherapy, 2003, 23(7), 881-908.
-
(2003)
Pharmacotherapy
, vol.23
, Issue.7
, pp. 881-908
-
-
Crouch, M.A.1
Limon, L.2
Cassano, A.T.3
-
57
-
-
33847139443
-
The hERG potassium channel as a therapeutic target
-
Witchel, H.J. The hERG potassium channel as a therapeutic target. Expert Opin. Ther. Targets, 2007, 11(3), 321-336.
-
(2007)
Expert Opin. Ther. Targets
, vol.11
, Issue.3
, pp. 321-336
-
-
Witchel, H.J.1
-
58
-
-
47549087939
-
Cardiotoxic effects ofantihistamines: From basics to clinics (and back)
-
Soldovieri, M.V.; Miceli, F.; Taglialatela, M. Cardiotoxic effects ofantihistamines: from basics to clinics (and back). Chem. Res. Toxicol., 2008, 21(5), 997-1004.
-
(2008)
Chem. Res. Toxicol
, vol.21
, Issue.5
, pp. 997-1004
-
-
Soldovieri, M.V.1
Miceli, F.2
Taglialatela, M.3
-
59
-
-
0036229805
-
Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel
-
Ekins, S.; Crumb, W.J.; Sarazan, R.D.; Wikel, J.H.; Wrighton, S.A. Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel.J. Pharmacol. Exp. Ther., 2002, 301(2), 427-434.
-
(2002)
J. Pharmacol. Exp. Ther
, vol.301
, Issue.2
, pp. 427-434
-
-
Ekins, S.1
Crumb, W.J.2
Sarazan, R.D.3
Wikel, J.H.4
Wrighton, S.A.5
-
60
-
-
0027025790
-
An overview of class III electro-physiological agents: A new generation of antiarrhythmic therapy
-
Morgan, T.K., Jr.; Sullivan, M.E. An overview of class III electro-physiological agents: a new generation of antiarrhythmic therapy. Prog. Med. Chem., 1992, 29, 65-108.
-
(1992)
Prog. Med. Chem
, vol.29
, pp. 65-108
-
-
Morgan Jr., T.K.1
Sullivan, M.E.2
-
61
-
-
0037194634
-
Toward aPharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers
-
Cavalli, A.; Poluzzi, E.; De Ponti, F.; Recanatini, M. Toward aPharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers. J. Med. Chem., 2002, 45(18), 3844-3853.
-
(2002)
J. Med. Chem
, vol.45
, Issue.18
, pp. 3844-3853
-
-
Cavalli, A.1
Poluzzi, E.2
de Ponti, F.3
Recanatini, M.4
-
62
-
-
0038743107
-
Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches
-
Pearlstein, R.A.; Vaz, R.J.; Kang, J.; Chen, X.L.; Preobrazhenska-ya, M.; Shchekotikhin, A.E.; Korolev, A.M.; Lysenkova, L.N.; Miroshnikova, O.V.; Hendrix, J.; Rampe, D. Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches. Bioorg. Med. Chem. Lett., 2003, 13(10), 1829-1835.
-
(2003)
Bioorg. Med. Chem. Lett
, vol.13
, Issue.10
, pp. 1829-1835
-
-
Pearlstein, R.A.1
Vaz, R.J.2
Kang, J.3
Chen, X.L.4
Preobrazhenska-Ya, M.5
Shchekotikhin, A.E.6
Korolev, A.M.7
Lysenkova, L.N.8
Miroshnikova, O.V.9
Hendrix, J.10
Rampe, D.11
-
63
-
-
1842686775
-
A model for identifying HERG K+channel blockers
-
Aronov, A.M.; Goldman, B.B. A model for identifying HERG K+channel blockers. Bioorg. Med. Chem., 2004, 12(9), 2307-2315.
-
(2004)
Bioorg. Med. Chem
, vol.12
, Issue.9
, pp. 2307-2315
-
-
Aronov, A.M.1
Goldman, B.B.2
-
64
-
-
21744446063
-
Predictive models for hERG potassium channel blockers
-
Cianchetta, G.; Li, Y.; Kang, J.; Rampe, D.; Fravolini, A.; Crucia-ni, G.; Vaz, R.J. Predictive models for hERG potassium channel blockers. Bioorg. Med. Chem. Lett., 2005, 15(15), 3637-3642.
-
(2005)
Bioorg. Med. Chem. Lett
, vol.15
, Issue.15
, pp. 3637-3642
-
-
Cianchetta, G.1
Li, Y.2
Kang, J.3
Rampe, D.4
Fravolini, A.5
Crucia-Ni, G.6
Vaz, R.J.7
-
65
-
-
33750998518
-
Common pharmacophores for uncharged humanether-a-go-go-related gene (hERG) blockers
-
Aronov, A.M. Common pharmacophores for uncharged humanether-a-go-go-related gene (hERG) blockers. J. Med. Chem., 2006, 49(23), 6917-6921.
-
(2006)
J. Med. Chem
, vol.49
, Issue.23
, pp. 6917-6921
-
-
Aronov, A.M.1
-
67
-
-
84870930758
-
-
Gupta, S.P., Ed.; Springer-Verlag Berlin Heidelberg
-
Schiesaro, A.; Ecker, G.F. In: Ion Channels and Their Inhibitors; Gupta, S.P., Ed.; Springer-Verlag Berlin Heidelberg, 2011; pp. 191-239.
-
(2011)
Ion Channels and Their Inhibitors
, pp. 191-239
-
-
Schiesaro, A.1
Ecker, G.F.2
-
68
-
-
36849084612
-
Predictive models for hERG channelblockers: Ligand-based and structure-based approaches
-
Thai, K.M.; Ecker, G.F. Predictive models for hERG channelblockers: Ligand-based and structure-based approaches. Curr. Med. Chem., 2007, 14(28), 3003-3026.
-
(2007)
Curr. Med. Chem
, vol.14
, Issue.28
, pp. 3003-3026
-
-
Thai, K.M.1
Ecker, G.F.2
-
69
-
-
84856484667
-
Pharmacophore modeling for hERG channel facilitation
-
Yamakawa, Y.; Furutani, K.; Inanobe, A.; Ohno, Y.; Kurachi, Y. Pharmacophore modeling for hERG channel facilitation. Biochem. Biophys. Res. Com., 2012, 418(1), 161-166.
-
(2012)
Biochem. Biophys. Res. Com
, vol.418
, Issue.1
, pp. 161-166
-
-
Yamakawa, Y.1
Furutani, K.2
Inanobe, A.3
Ohno, Y.4
Kurachi, Y.5
-
70
-
-
84861334270
-
+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models
-
+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models. J. Mol. Model., 2012, 18(3), 1023-1036.
-
(2012)
J. Mol. Model
, vol.18
, Issue.3
, pp. 1023-1036
-
-
Tan, Y.1
Chen, Y.2
You, Q.3
Sun, H.4
Li, M.5
-
71
-
-
84858269405
-
Structural analysis of2-piperidin-4-yl-actamide derivatives for hERG blocking and MCH R1 antagonistic activities
-
Moorthy, N.S.; Ramos, M.J.; Fernandes, P.A. Structural analysis of2-piperidin-4-yl-actamide derivatives for hERG blocking and MCH R1 antagonistic activities. Curr. Drug Discov. Technol., 2012, 9(1), 25-38.
-
(2012)
Curr. Drug Discov. Technol
, vol.9
, Issue.1
, pp. 25-38
-
-
Moorthy, N.S.1
Ramos, M.J.2
Fernandes, P.A.3
-
72
-
-
77249124438
-
The hERG potassium channel and drug trapping: Insight from docking studies with propafenone derivatives
-
Thai, K.M.; Windisch, A.; Stork, D.; Weinzinger, A.; Schiesaro, A.; Guy, R.H.; Timin, E.N.; Hering, S.; Ecker G.F. The hERG potassium channel and drug trapping: insight from docking studies with propafenone derivatives. Chem Med Chem, 2010, 5(3), 436-442.
-
(2010)
Chem Med Chem
, vol.5
, Issue.3
, pp. 436-442
-
-
Thai, K.M.1
Windisch, A.2
Stork, D.3
Weinzinger, A.4
Schiesaro, A.5
Guy, R.H.6
Timin, E.N.7
Hering, S.8
Ecker, G.F.9
-
73
-
-
0043168030
-
Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor
-
Watkins, R.E.; Davis-Searles, P.R.; Lambert, M.H.; Redinbo, M.R. Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor. J. Mol. Biol., 2003, 331(4), 815-828.
-
(2003)
J. Mol. Biol
, vol.331
, Issue.4
, pp. 815-828
-
-
Watkins, R.E.1
Davis-Searles, P.R.2
Lambert, M.H.3
Redinbo, M.R.4
-
74
-
-
0142042800
-
Prediction of human drug metaboliz-ing enzyme induction
-
Mankowski, D.C.; Ekins, S. Prediction of human drug metaboliz-ing enzyme induction. Cur. Drug Metab., 2003, 4(5), 381-391.
-
(2003)
Cur. Drug Metab
, vol.4
, Issue.5
, pp. 381-391
-
-
Mankowski, D.C.1
Ekins, S.2
-
75
-
-
0035933511
-
The human nuclear xenobiotic receptor PXR: Structural determinants of directed promiscuity
-
Watkins, R.E.; Wisely, G.B.; Moore, L.B.; Collins, J.L.; Lambert, M.H.; Williams, S.P.; Willson, T.M.; Kliewer, S.A.; Redinbo, M.R. The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity. Science, 2001, 292(5525), 2329-2333.
-
(2001)
Science
, vol.292
, Issue.5525
, pp. 2329-2333
-
-
Watkins, R.E.1
Wisely, G.B.2
Moore, L.B.3
Collins, J.L.4
Lambert, M.H.5
Williams, S.P.6
Willson, T.M.7
Kliewer, S.A.8
Redinbo, M.R.9
-
76
-
-
0037501542
-
2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin
-
Watkins, R.E.; Maglich, J.M.; Moore, L.B.; Wisely, G.B.; Noble, S.M.; Davis-Searles, P.R.; Lambert, M.H.; Kliewer, S.A.; Redinbo, M.R. 2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin. Biochemistry, 2003, 42(6), 1430-1438.
-
(2003)
Biochemistry
, vol.42
, Issue.6
, pp. 1430-1438
-
-
Watkins, R.E.1
Maglich, J.M.2
Moore, L.B.3
Wisely, G.B.4
Noble, S.M.5
Davis-Searles, P.R.6
Lambert, M.H.7
Kliewer, S.A.8
Redinbo, M.R.9
-
77
-
-
17844396881
-
Structural disorder in the complex of human pregnane X receptor and the macrolide antibiotic rifampicin
-
Chrencik, J.E.; Orans, J.; Moore, L.B.; Xue, Y.; Peng, L.; Collins, J.L.; Wisely, G.B.; Lambert, M.H.; Kliewer, S.A.; Redinbo, M.R. Structural disorder in the complex of human pregnane X receptor and the macrolide antibiotic rifampicin. Mol. Endocrinol., 2005, 19(5), 1125-1134.
-
(2005)
Mol. Endocrinol
, vol.19
, Issue.5
, pp. 1125-1134
-
-
Chrencik, J.E.1
Orans, J.2
Moore, L.B.3
Xue, Y.4
Peng, L.5
Collins, J.L.6
Wisely, G.B.7
Lambert, M.H.8
Kliewer, S.A.9
Redinbo, M.R.10
-
78
-
-
33846627754
-
Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism
-
Xue, Y.; Chao, E.; Zuercher, W.J.; Willson, T.M.; Collins, J.L.; Redinbo, M.R. Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism. Bioorg. Med. Chem., 2007, 15(5), 2156-2166.
-
(2007)
Bioorg. Med. Chem
, vol.15
, Issue.5
, pp. 2156-2166
-
-
Xue, Y.1
Chao, E.2
Zuercher, W.J.3
Willson, T.M.4
Collins, J.L.5
Redinbo, M.R.6
-
79
-
-
80053165065
-
Activation of the human nuclear xeno-biotic receptor PXR by the reverse transcriptase-targeted anti-HIV drug PNU-142721
-
Cheng, Y.; Redinbo, M.R. Activation of the human nuclear xeno-biotic receptor PXR by the reverse transcriptase-targeted anti-HIV drug PNU-142721. Protein Sci., 2011, 20(10), 1713-1719.
-
(2011)
Protein Sci
, vol.20
, Issue.10
, pp. 1713-1719
-
-
Cheng, Y.1
Redinbo, M.R.2
-
80
-
-
0036136534
-
A pharmacophore for human pregnane Xreceptor ligands
-
Ekins, S.; Erickson, J.A. A pharmacophore for human pregnane Xreceptor ligands. Drug Metab. Disp., 2002, 30(1), 96-99.
-
(2002)
Drug Metab. Disp
, vol.30
, Issue.1
, pp. 96-99
-
-
Ekins, S.1
Erickson, J.A.2
-
81
-
-
34548308480
-
Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites
-
Ekins, S.; Chang, C.; Mani, S.; Krasowski, M.D.; Reschly, E.J.; Iyer, M.; Kholodovych, V.; Ai, N.; Welsh, W.J.; Sinz, M.; Swaan, P.W.; Patel, R.; Bachmann, K. Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites. Mol. Pharmacol., 2007, 72(3), 592-603.
-
(2007)
Mol. Pharmacol
, vol.72
, Issue.3
, pp. 592-603
-
-
Ekins, S.1
Chang, C.2
Mani, S.3
Krasowski, M.D.4
Reschly, E.J.5
Iyer, M.6
Kholodovych, V.7
Ai, N.8
Welsh, W.J.9
Sinz, M.10
Swaan, P.W.11
Patel, R.12
Bachmann, K.13
-
82
-
-
18444374978
-
The identification of ligand featuresessential for PXR activation by pharmacophore modeling
-
Schuster, D.; Langer, T. The identification of ligand featuresessential for PXR activation by pharmacophore modeling. J. Chem. Inf. Model., 2005, 45(2), 431-439.
-
(2005)
J. Chem. Inf. Model
, vol.45
, Issue.2
, pp. 431-439
-
-
Schuster, D.1
Langer, T.2
-
83
-
-
50449109998
-
Computational discovery of novel low micromolar human pregnane X receptor antagonists
-
Ekins, S.; Kholodovych, V.; Ai, N.; Sinz, M.; Gal, J.; Gera, L.; Welsh, W.J.; Bachmann, K.; Mani, S. Computational discovery of novel low micromolar human pregnane X receptor antagonists. Mol. Pharmacol., 2008, 74(3), 662-672.
-
(2008)
Mol. Pharmacol
, vol.74
, Issue.3
, pp. 662-672
-
-
Ekins, S.1
Kholodovych, V.2
Ai, N.3
Sinz, M.4
Gal, J.5
Gera, L.6
Welsh, W.J.7
Bachmann, K.8
Mani, S.9
-
84
-
-
36549028397
-
In silico ADMET tools: The dawn of a new generation?
-
Clark, D.E. In silico ADMET tools: the dawn of a new generation? Expert Opin. Drug Discov., 2007, 2(11), 1423-1429.
-
(2007)
Expert Opin. Drug Discov
, vol.2
, Issue.11
, pp. 1423-1429
-
-
Clark, D.E.1
-
85
-
-
33749036300
-
Prediction of ADMET Properties
-
Norinder, U.; Bergstrom, C.A. Prediction of ADMET Properties. ChemMedChem, 2006, 1(9), 920-937.
-
(2006)
ChemMedChem
, vol.1
, Issue.9
, pp. 920-937
-
-
Norinder, U.1
Bergstrom, C.A.2
-
86
-
-
33644859466
-
Role of pharmacologically active metabolites in drugdiscovery and development
-
Fura, A. Role of pharmacologically active metabolites in drugdiscovery and development. Drug Discov. Today, 2006, 11(3-4), 133-142.
-
(2006)
Drug Discov. Today
, vol.11
, Issue.3-4
, pp. 133-142
-
-
Fura, A.1
-
87
-
-
33845444712
-
Effects of three cytochrome P450 inhibitors, ketoconazole, fluconazole, and paroxetine, on the pharmacokinetics of lasofoxifene
-
Ouellet, D.; Bramson, C.; Roman, D.; Remmers, A. E.; Randinitis, E.; Milton, A.; Gardner, M. Effects of three cytochrome P450 inhibitors, ketoconazole, fluconazole, and paroxetine, on the pharmacokinetics of lasofoxifene. Br. J. Clin. Pharmacol., 2007, 63(1), 59-66.
-
(2007)
Br. J. Clin. Pharmacol
, vol.63
, Issue.1
, pp. 59-66
-
-
Ouellet, D.1
Bramson, C.2
Roman, D.3
Remmers, A.E.4
Randinitis, E.5
Milton, A.6
Gardner, M.7
-
88
-
-
17444411955
-
Cytochrome p450in silico: An integrative modeling approach
-
deGraaf, C.; Vermeulen, N.P.E.; Feenstra, K. A. Cytochrome p450in silico: an integrative modeling approach. J. Med. Chem., 2005, 48(8), 2725-2755.
-
(2005)
J. Med. Chem
, vol.48
, Issue.8
, pp. 2725-2755
-
-
Degraaf, C.1
Vermeulen, N.P.E.2
Feenstra, K.A.3
-
89
-
-
9044254525
-
P450 superfamily:Update on new sequences, gene mapping, accession numbers and nomenclature
-
Nelson, D.R.; Koymans, L.; Kamataki, T.; Stegeman, J.J.; Feyere-isen, R.; Waxman, D.J.; Waterman, M.R.; Gotoh, O.; Coon, M.J.; Estabrook, R.W.; Gunsalus, I.C.; Nebert, D.W. P450 superfamily:update on new sequences, gene mapping, accession numbers and nomenclature. Pharmacogenetics, 1996, 6(1), 1-42.
-
(1996)
Pharmacogenetics
, vol.6
, Issue.1
, pp. 1-42
-
-
Nelson, D.R.1
Koymans, L.2
Kamataki, T.3
Stegeman, J.J.4
Feyere-Isen, R.5
Waxman, D.J.6
Waterman, M.R.7
Gotoh, O.8
Coon, M.J.9
Estabrook, R.W.10
Gunsalus, I.C.11
Nebert, D.W.12
-
90
-
-
0037046521
-
Development of a com-bined protein and pharmacophore model for cytochrome P450 2C9
-
de Groot, M.J.; Alex, A.A,; Jones, B.C. Development of a com-bined protein and pharmacophore model for cytochrome P450 2C9. J. Med. Chem., 2002, 45(10), 1983-1993.
-
(2002)
J. Med. Chem
, vol.45
, Issue.10
, pp. 1983-1993
-
-
de Groot, M.J.1
Alex, A.A.2
Jones, B.C.3
-
91
-
-
0030834058
-
Human cytochrome P450 enzymes: Astatus report summarizing their reactions, substrates, inducers, and inhibitors
-
Rendic, S.; Di Carlo, F.J. Human cytochrome P450 enzymes: astatus report summarizing their reactions, substrates, inducers, and inhibitors. Drug Metab. Rev., 1997, 29(1/2), 413-580.
-
(1997)
Drug Metab. Rev
, vol.29
, Issue.1-2
, pp. 413-580
-
-
Rendic, S.1
Di Carlo, F.J.2
-
92
-
-
0032914554
-
The aromatase inactivator 4-hydroxyandrostenedione (4-OH-A) inhibits tamoxifen metabolism by rat hepatic cytochrome P-450 3A: Potential for drug-drug interaction of tamoxifen and 4-OH-A in combined anti-breast cancer therapy
-
Dehal, S.S.; Brodie, A.M.; Kupfer, D. The aromatase inactivator 4-hydroxyandrostenedione (4-OH-A) inhibits tamoxifen metabolism by rat hepatic cytochrome P-450 3A: potential for drug-drug interaction of tamoxifen and 4-OH-A in combined anti-breast cancer therapy. Drug Metab. Dispos., 1999, 27(3), 389-394.
-
(1999)
Drug Metab. Dispos
, vol.27
, Issue.3
, pp. 389-394
-
-
Dehal, S.S.1
Brodie, A.M.2
Kupfer, D.3
-
93
-
-
0042265520
-
Crystal structure of human cytochrome P450 2C9 with bound warfarin
-
Williams, P.A.; Cosme, J.; Ward, A.; Angove, H.C; Vincovic, D.M; Jhoti, H. Crystal structure of human cytochrome P450 2C9 with bound warfarin. Nature, 2003, 424(6947), 464-468.
-
(2003)
Nature
, vol.424
, Issue.6947
, pp. 464-468
-
-
Williams, P.A.1
Cosme, J.2
Ward, A.3
Angove, H.C.4
Vincovic, D.M.5
Jhoti, H.6
-
94
-
-
3442896773
-
Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone
-
Williams, P.A.; Cosme, J.; Vincovic, D.M.; Ward, A.; Angove, H.C.; Day, P.J.; Vonrhein, C.; Tickle, I.J.; Jhoti, H. Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone. Science, 2004, 305(5684), 683-686.
-
(2004)
Science
, vol.305
, Issue.5684
, pp. 683-686
-
-
Williams, P.A.1
Cosme, J.2
Vincovic, D.M.3
Ward, A.4
Angove, H.C.5
Day, P.J.6
Vonrhein, C.7
Tickle, I.J.8
Jhoti, H.9
-
95
-
-
10644275231
-
Analysis of human cytochrome P450 2C8 substrate specificity using a substrate pharmacophore and site-directed mutants
-
Melet, A.; Marques-Soares, C.; Schoch, G.A.; Macherey, A.C.; Jaouen, M.; Dansette, P.M.; Sari, M.A.; Johnson, E.F.; Mansuy, D. Analysis of human cytochrome P450 2C8 substrate specificity using a substrate pharmacophore and site-directed mutants. Biochemistry, 2004, 43(49), 15379-15392.
-
(2004)
Biochemistry
, vol.43
, Issue.49
, pp. 15379-15392
-
-
Melet, A.1
Marques-Soares, C.2
Schoch, G.A.3
Macherey, A.C.4
Jaouen, M.5
Dansette, P.M.6
Sari, M.A.7
Johnson, E.F.8
Mansuy, D.9
-
96
-
-
14344258322
-
Predictive models ofCYP3A4 Heteroactivation: In vitro-in vivo scaling and pharmacophore modeling
-
Egnell, A.C.; Houston, J.B.; Boyer, C.S. Predictive models ofCYP3A4 Heteroactivation: in vitro-in vivo scaling and pharmacophore modeling. J. Pharmacol. Exp. Ther., 2005, 312(3), 926-937.
-
(2005)
J. Pharmacol. Exp. Ther
, vol.312
, Issue.3
, pp. 926-937
-
-
Egnell, A.C.1
Houston, J.B.2
Boyer, C.S.3
-
97
-
-
27744485786
-
Devel-opment and evaluation of a pharmacophore model for inhibitors of aldosterone synthase (CYP11B2)
-
Ulmschneider, S.; Negri, M.; Voets, M.; Hartmann, R.W. Devel-opment and evaluation of a pharmacophore model for inhibitors of aldosterone synthase (CYP11B2). Bioorg. Med. Chem. Lett., 2006, 16(1), 25-30.
-
(2006)
Bioorg. Med. Chem. Lett
, vol.16
, Issue.1
, pp. 25-30
-
-
Ulmschneider, S.1
Negri, M.2
Voets, M.3
Hartmann, R.W.4
-
98
-
-
33645822986
-
Developmentand validation of an in silico P450 profiler based on pharmacophore models
-
Schuster, D.; Laggner, C.; Steindl, T.M.; Langer, T. Developmentand validation of an in silico P450 profiler based on pharmacophore models. Curr. Drug Discov. Technol., 2006, 3(1), 1-48.
-
(2006)
Curr. Drug Discov. Technol
, vol.3
, Issue.1
, pp. 1-48
-
-
Schuster, D.1
Laggner, C.2
Steindl, T.M.3
Langer, T.4
-
99
-
-
33745186486
-
Pharmacophore Modeling and In Silico Screening for New P450 19 (Aromatase) Inhibitors
-
Schuster, D.; Laggner, C.; Steindl, T.M.; Palusczak, A.; Hartmann, R.W.; Langer, T. Pharmacophore Modeling and In Silico Screening for New P450 19 (Aromatase) Inhibitors. J. Chem. Inf. Model., 2006, 46(3), 1301-1311.
-
(2006)
J. Chem. Inf. Model
, vol.46
, Issue.3
, pp. 1301-1311
-
-
Schuster, D.1
Laggner, C.2
Steindl, T.M.3
Palusczak, A.4
Hartmann, R.W.5
Langer, T.6
-
100
-
-
33846861552
-
Pharmacophoric fingerprintmethod (TOPP) for 3D-QSAR modeling: Application to CYP2D6 metabolic stability
-
Sciabola, S.; Morao, I.; de Groot, M.J. Pharmacophoric fingerprintmethod (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stability. J. Chem. Inf. Model., 2007, 47(1), 76-84.
-
(2007)
J. Chem. Inf. Model
, vol.47
, Issue.1
, pp. 76-84
-
-
Sciabola, S.1
Morao, I.2
de Groot, M.J.3
-
101
-
-
34548070044
-
Computational approachesthat predict metabolic intermediate complex formation with CYP3A4 (+b5)
-
Jones, D.R.; Ekins, S.; Li, L.; Hall, S.D. Computational approachesthat predict metabolic intermediate complex formation with CYP3A4 (+b5). Drug Metab. Dispos., 2007, 35(9), 1466-1475.
-
(2007)
Drug Metab. Dispos
, vol.35
, Issue.9
, pp. 1466-1475
-
-
Jones, D.R.1
Ekins, S.2
Li, L.3
Hall, S.D.4
-
102
-
-
46049095881
-
Pharma-cophore mapping of flavone derivatives for aromatase inhibition
-
Nagar, S.; Islam, M.A.; Das, S.; Mukherjee, A.; Saha, A. Pharma-cophore mapping of flavone derivatives for aromatase inhibition. Mol. Divers., 2008, 12(1), 65-76.
-
(2008)
Mol. Divers
, vol.12
, Issue.1
, pp. 65-76
-
-
Nagar, S.1
Islam, M.A.2
Das, S.3
Mukherjee, A.4
Saha, A.5
-
103
-
-
61449219789
-
Development ofa new predictive model for interactions with human cytochrome P450 2A6 using pharmacophore ensemble/support vector machine (PhE/SVM) approach
-
Leong, M.K.; Chen, Y.M.; Chen, H.B.; Chen, P.H. Development ofa new predictive model for interactions with human cytochrome P450 2A6 using pharmacophore ensemble/support vector machine (PhE/SVM) approach. Pharm. Res., 2009, 26(4), 987-1000.
-
(2009)
Pharm. Res
, vol.26
, Issue.4
, pp. 987-1000
-
-
Leong, M.K.1
Chen, Y.M.2
Chen, H.B.3
Chen, P.H.4
-
104
-
-
50049117230
-
Prediction of cytochrome P450 2B6-substrate interactions using pharmacophore ensemble/support vector machine (PhE/SVM) approach
-
Leong, M.K.; Chen, T.H. Prediction of cytochrome P450 2B6-substrate interactions using pharmacophore ensemble/support vector machine (PhE/SVM) approach. Med. Chem., 2008, 4(4), 396-406.
-
(2008)
Med. Chem
, vol.4
, Issue.4
, pp. 396-406
-
-
Leong, M.K.1
Chen, T.H.2
-
105
-
-
67651154131
-
An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors
-
Neves, M.A.; Dinis, T.C.; Colombo, G.; Sáe Melo, M.L. An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors. Eur. J. Med. Chem., 2009, 44(10), 4121-4127.
-
(2009)
Eur. J. Med. Chem
, vol.44
, Issue.10
, pp. 4121-4127
-
-
Neves, M.A.1
Dinis, T.C.2
Colombo, G.3
Sáe, M.M.L.4
-
106
-
-
72949119743
-
Substrate specificity, regulation, and polymorphism of human cytochrome P450 2B6
-
Mo, S.L.; Liu, Y.H.; Duan, W.; Wei, M.Q.; Kanwar, J.R.; Zhou, S.F. Substrate specificity, regulation, and polymorphism of human cytochrome P450 2B6. Curr. Drug Metab., 2009, 10(7),730-753.
-
(2009)
Curr. Drug Metab
, vol.10
, Issue.7
, pp. 730-753
-
-
Mo, S.L.1
Liu, Y.H.2
Duan, W.3
Wei, M.Q.4
Kanwar, J.R.5
Zhou, S.F.6
-
107
-
-
77649141812
-
Newinsights into the structural features and functional relevance of human cytochrome P450 2C9. Part I
-
Mo, S.L.; Zhou, Z.W.; Yang, L.P.; Wei, M.Q.; Zhou, S.F. Newinsights into the structural features and functional relevance of human cytochrome P450 2C9. Part I. Curr. Drug Metab., 2009, 10(10), 1075-1126.
-
(2009)
Curr. Drug Metab
, vol.10
, Issue.10
, pp. 1075-1126
-
-
Mo, S.L.1
Zhou, Z.W.2
Yang, L.P.3
Wei, M.Q.4
Zhou, S.F.5
-
108
-
-
77949488021
-
Potent and selective inhibition of human cytochrome P450 3A4 by seco-pancratistatin structural analogs
-
McNulty, J.; Nair, J.J.; Singh, M.; Crankshaw, D.J.; Holloway, A.C. Potent and selective inhibition of human cytochrome P450 3A4 by seco-pancratistatin structural analogs. Bioorg. Med. Chem. Lett., 2010, 20(7), 2335-2339.
-
(2010)
Bioorg. Med. Chem. Lett
, vol.20
, Issue.7
, pp. 2335-2339
-
-
McNulty, J.1
Nair, J.J.2
Singh, M.3
Crankshaw, D.J.4
Holloway, A.C.5
-
109
-
-
77952101961
-
Pharmacophore modeling strategies forthe development of novel nonsteroidal inhibitors of human aromatase (CYP19)
-
Muftuoglu, Y.; Mustata, G. Pharmacophore modeling strategies forthe development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg. Med. Chem. Lett., 2010, 20(10), 3050-3064.
-
(2010)
Bioorg. Med. Chem. Lett
, vol.20
, Issue.10
, pp. 3050-3064
-
-
Muftuoglu, Y.1
Mustata, G.2
-
110
-
-
77956659281
-
Cytochrome P450 3A4 inhibitory activity studieswithin the lycorine series of alkaloids
-
McNulty, J.; Nair, J.J.; Singh, M.; Crankshaw, D.J.; Holloway, A.C.; Bastida, J. Cytochrome P450 3A4 inhibitory activity studieswithin the lycorine series of alkaloids. Nat. Prod. Commun., 2010, 5(8), 1195-1200.
-
(2010)
Nat. Prod. Commun
, vol.5
, Issue.8
, pp. 1195-1200
-
-
McNulty, J.1
Nair, J.J.2
Singh, M.3
Crankshaw, D.J.4
Holloway, A.C.5
Bastida, J.6
-
111
-
-
84863549072
-
Pharmacophore, QSAR, and binding mode studies of substrates of hu-man cytochrome P450 2D6 (CYP2D6) using molecular docking and virtual mutations and an application to chinese herbal medicine screening
-
Mo, S.L.; Liu, W.F.; Li, C.G.; Luo, H.B.; Li, R.; Zhou, S.F. Pharmacophore, QSAR, and binding mode studies of substrates of hu-man cytochrome P450 2D6 (CYP2D6) using molecular docking and virtual mutations and an application to chinese herbal medicine screening. Curr. Pharm. Biotechnol., 2012, 13(9), 1640-1704.
-
(2012)
Curr. Pharm. Biotechnol
, vol.13
, Issue.9
, pp. 1640-1704
-
-
Mo, S.L.1
Liu, W.F.2
Li, C.G.3
Luo, H.B.4
Li, R.5
Zhou, S.F.6
-
112
-
-
84863246281
-
Ligand and protein-based modeling studies of the inhibitors of human cytochrome P450 2D6 and a virtual screening for potentialinhibitors from the Chinese herbal medicine, Scutellaria baicalensis (Huangqin,Baikal Skullcap)
-
Mo, S.L.; Liu, W.F.; Chen, Y.; Luo, H.B.; Sun, L.B.; Chen, X.W.; Zhou, Z.W.; Sneed, K.B.; Li, C.G.; Du, Y.M.; Liang, J.; Zhou, S.F. Ligand and protein-based modeling studies of the inhibitors of human cytochrome P450 2D6 and a virtual screening for potentialinhibitors from the Chinese herbal medicine, Scutellaria baicalensis (Huangqin,Baikal Skullcap). Comb. Chem. High Throughput Screen, 2012, 15(1), 36-80.
-
(2012)
Comb. Chem. High Throughput Screen
, vol.15
, Issue.1
, pp. 36-80
-
-
Mo, S.L.1
Liu, W.F.2
Chen, Y.3
Luo, H.B.4
Sun, L.B.5
Chen, X.W.6
Zhou, Z.W.7
Sneed, K.B.8
Li, C.G.9
Du, Y.M.10
Liang, J.11
Zhou, S.F.12
-
113
-
-
84855771880
-
First chemical feature-based pharmacophore modelingof potent retinoidal retinoic acid metabolism blocking agents (RAMBAs): Identification of novel RAMBA scaffolds
-
Purushottamachar, P.; Patel, J.B.; Gediya, L.K.; Clement, O.O.; Njar, V.C. First chemical feature-based pharmacophore modelingof potent retinoidal retinoic acid metabolism blocking agents (RAMBAs): identification of novel RAMBA scaffolds. Eur. J. Med. Chem., 2012, 47(1), 412-423.
-
(2012)
Eur. J. Med. Chem
, vol.47
, Issue.1
, pp. 412-423
-
-
Purushottamachar, P.1
Patel, J.B.2
Gediya, L.K.3
Clement, O.O.4
Njar, V.C.5
-
114
-
-
84861233049
-
CYP isoform specificity toward drug metabolism: Analysis using common feature hypothesis
-
Ramesh, M.; Bharatam, P.V. CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis. J. Mol. Model., 2012, 18(2), 709-720.
-
(2012)
J. Mol. Model
, vol.18
, Issue.2
, pp. 709-720
-
-
Ramesh, M.1
Bharatam, P.V.2
|