QSAR-based permeability model for drug-like compounds

Bioorganic and Medicinal Chemistry

Volumn 19, Issue 8, 2011, Pages 2615-2624

  Gozalbes, Rafael ^a   Jacewicz, Mary ^b   Annand, Robert ^b   Tsaioun, Katya ^b   Pineda Lucena, Antonio ^a  

^a CENTRO DE INVESTIGACIÓN PRÍNCIPE FELIPE   (Spain)

^b Apredica   (United States)

Author keywords

Chemical space; Computational chemistry; Drug discovery; Permeability; Quantitative structure activity relationships (QSAR)

Indexed keywords

AMIODARONE; AMOXICILLIN; ATENOLOL; BEFLOXATONE; CARBAMAZEPINE; CISAPRIDE; CYCLOSPORIN A; ENALAPRIL; ERYTHROMYCIN; ETOPOSIDE; FLUINDOSTATIN; FLUMAZENIL; FUROSEMIDE; HALOPERIDOL; HYDROCHLOROTHIAZIDE; KETOPROFEN; MANNITOL; METHYLDOPA; METOPROLOL; METRONIDAZOLE; NAPROXEN; NIFEDIPINE; PHENACETIN; PHENAZONE; PRAVASTATIN; PROPRANOLOL; RANITIDINE; THEOPHYLLINE; UNINDEXED DRUG; VERAPAMIL;

ACCURACY; ARTICLE; CELL STRAIN CACO 2; CONTROLLED STUDY; DRUG PENETRATION; DRUG RESEARCH; DRUG STRUCTURE; INTESTINE MUCOSA PERMEABILITY; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RELIABILITY; VALIDATION PROCESS;

CACO-2 CELLS; CELL MEMBRANE PERMEABILITY; DRUG DISCOVERY; HUMANS; PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79954421651     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.03.011     Document Type: Article

References (29)

1. K. Tsaioun, and M. Jacewicz Altern. Lab. Anim. 37 2009 47 55
2. G. Camenisch, G. Folkers, and H. van de Waterbeemd Pharm. Acta Helv. 71 1996 309 327
3. I.J. Hidalgo, T.J. Raub, and R.T. Borchardt Gastroenterology 96 1989 736 749
4. P. Artursson, and J. Karlsson Biochem. Biophys. Res. Commun. 175 1991 880 885
5. Y. Sambuy, I. De Angelis, G. Ranaldi, M.L. Scarino, A. Stammati, and F. Zucco Cell. Biol. Toxicol. 21 2005 1 26
6. A. Avdeef, S. Bendels, L. Di, B. Faller, M. Kansy, K. Sugano, and Y. Yamauchi J. Pharm. Sci. 96 2007 2893 2909
7. C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney Adv. Drug Deliv. Rev. 23 1997 3 25
8. T.M. Frimurer, R. Bywater, L. Naerum, L.N. Lauritsen, and S. Brunak J. Chem. Inf. Comput. Sci. 40 2000 1315 1324
9. T.I. Oprea J. Comput. Aided Mol. Des. 14 2000 251 264
10. W.J. Egan, and G. Lauri Adv. Drug. Deliv. Rev. 54 2002 273 289
11. T. Hou, J. Wang, W. Zhang, W. Wang, and X. Xu Curr. Med. Chem. 13 2006 2653 2667
12. M. Akamatsu, M. Fujikawaa, K. Nakaob, and R. Shimizub Chem. Biodivers. 6 2009 1845 1866
13. P.D. Metcalfe, and S. Thomas Curr. Opin. Drug Discovery Dev. 13 2010 104 110
14. R. Gozalbes, and A. Pineda-Lucena Bioorg. Med. Chem. 18 2010 7078 7084
15. J.A. Castillo-Garit, Y. Marrero-Ponce, F. Torrens, and R. García-Domenech J. Pharm. Sci. 97 2008 1946 1976
16. P.R. Chaturveldi, C.J. Deker, and A. Odinecs Curr. Opin. Chem. Biol. 5 2001 452 463
17. M. Yazdanian, S.L. Glynn, J.L. Wright, and A. Hawi Pharm. Res. 15 1998 1490 1494
18. J. Gálvez, R. García-Domenech, M. Salabert, and R. Soler J. Chem. Inf. Comput. Sci. 34 1994 520 525
19. J.D. Irvine, L. Takahashi, K. Lockhart, J. Cheong, J.W. Tolan, H.E. Selick, and J.R. Grove J. Pharm. Sci. 88 1999 28 33
20. A. Nordqvist, J. Nilsson, T. Lindmark, A. Eriksson, P. Garberg, and M. Kihlén QSAR Comb. Sci. 23 2004 303 310
21. S.J. Jung, S.O. Choi, S.Y. Um, J.I. Kim, H.Y. Park Choo, S.Y. Choi, and S.Y. Chung J. Pharm. Biomed. Anal. 41 2006 469 475
22. J. Linnankoski, V.P. Ranta, M. Yliperttula, and A. Urtti Eur. J. Pharm. Sci. 34 2008 129 139
23. J.C. Dearden, M.T. Cronin, and K.L. Kaiser SAR QSAR Environ. Res. 20 2009 241 266
24. A. Tropsha, and A. Golbraikh Curr. Pharm. Des. 13 2007 3494 3504
25. S. Yee Pharm. Res. 14 1997 763 766
26. G. Camenisch, J. Alsenz, H. van de Waterbeemd, and G. Folkers Eur. J. Pharm. Sci. 6 1998 313 319
27. P. Stenberg, U. Norinder, K. Luthman, and P. Artursson J. Med. Chem. 44 2001 1927 1937
28. C. Pontier, J. Pachot, R. Botham, B. Lenfant, and P. Arnaud J. Pharm. Sci. 90 2001 1608 1619
29. P. Gramatica QSAR Comb. Sci. 26 2007 694 701