Subset selection and docking of human P2X7 inhibitors

Current Computer-Aided Drug Design

Volumn 3, Issue 4, 2007, Pages 248-253

  Mager, Peter P ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

4,5 diarylimidazoline P2X7 receptor antagonists; Artificial neural network; Diagnostic statistics; Ligand protein docking; One regression one observation leaving out resampling; Quantitative structure activity relationships; Regression analysis; Subset selection

Indexed keywords

CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; FEATURE SELECTION; GENETIC ALGORITHMS; HYDROGEN BONDS; NEURAL NETWORKS; PROTEINS;

4,5-DIARYLIMIDAZOLINE P2X7 RECEPTOR ANTAGONIST; DIAGNOSTIC STATISTICS; LIGAND-PROTEIN DOCKING; ONE-REGRESSION/ONE-OBSERVATION LEAVING-OUT RESAMPLING; PROTEIN DOCKING; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; RECEPTOR ANTAGONISTS; RESAMPLING; SUBDOMAIN; SUBSET SELECTION;

REGRESSION ANALYSIS;

1 [N,O BIS(5 ISOQUINOLINESULFONYL) N METHYLTYROSYL] 4 PHENYLPIPERAZINE; 4,5 DIARYLIMIDAZOLINE INHIBITOR; IMIDAZOLINE DERIVATIVE; PURINE DERIVATIVE; PURINE P2X7 RECEPTOR INHIBITOR; PURINERGIC P2X7 RECEPTOR; UNCLASSIFIED DRUG;

ARTIFICIAL NEURAL NETWORK; BIOINFORMATICS; DIAGNOSTIC TEST; DRUG DESIGN; DRUG STRUCTURE; DRUG SYNTHESIS; DRUG TARGETING; ELECTRONICS; GENETIC ALGORITHM; HIGH THROUGHPUT SCREENING; HUMAN; HYDROGEN BOND; IC 50; INTERMETHOD COMPARISON; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PREDICTION; PROTEIN DOMAIN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; REGRESSION ANALYSIS; REVIEW; VALIDATION PROCESS;

EID: 37249077489     PISSN: 15734099     EISSN: None     Source Type: Journal    
DOI: 10.2174/157340907782799426     Document Type: Review

References (55)

1. Hansch, C.; Muir, R.M.; Fujita, T.; Maloney, P.P.; Geiger, F.; Streich, M. J. Am. Chem. Soc., 1962, 85, 2817.
2. Hansch, C.; Leo, A. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology, Am. Chem. Sec.: Washington, DC, 1995.
3. Fujita, T. Compr. Med. Chem., 1990, 4, 497.
4. Karelson, M. Molecular Descriptors in QSAR/QSPR, Wiley: New York, 2000.
5. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors, Wiley-VCH: Weinheim, 2000.
6. Mager, P.P. Design Statistics in Pharmacochemistry, Wiley: New York, 1991.
7. Mager, P.P. Med. Res. Rev., 1997, 17, 505.
8. Mager, P.P. Multidimensional Pharmacochemistry, Academic Press: New York, 1984.
9. Mager, P P. Multivariate Chemometrics in QSAR: a Dialogue, Wiley: New York, 1988.
10. Bentley, P.J. Evolutionary Design by Computers, Morgan Publ.: San Francisco, CA., 1999.
11. Van Kampen, A. The Applicability of Genetic Algorithms to Complex Optimisation Problems in Chemistry, Ph.D. Thesis, Katholieke Universiteit: Nijmegen, 1997.
12. Nadaraya, R.E. Ann. Math. Stat., 1994, 33, 1065.
13. Watson, G.S. Sankhya, Ser. A, 1994, 26, 359.
14. Specht, D.F. IEEE Trans. Neur. Netw., 1991, 2, 568.
15. Specht, D.E. Neur. Netw., 1993, 6, 1033.
16. Schioler, H.; Hartmann, U. Neur. Netw., 1992, 5, 903.
17. Mager, P.P. Med. Chem. Res., 1998, 8, 277.
18. Mager, P.P.; Reinhardt, R. Drug Design Discov., 1999, 16, 49-53.
19. Mager, P.P. Mol. Simul., 2002, 28, 377.
20. Mager, P.P.; Reinhardt, R. Mol. Simul., 2002, 28, 287.
21. Gendron, F.-P.; Neary, J.T.; Theiss, F.M.; Sun, G.Y.; Gonzalez, F.A.; Weisman, G.A. Am. J. Cell Physiol., 2003, 284, C571.
22. Rampe, D.; Wang, L.; Ringheim, G.E. J. Neuroimmunol., 2004, 147, 56.
23. Mager, P.P.; Weber, A.; Illes, P. Curr. Topics Med. Chem., 2004, 4, 1657.
24. Merriman, G.H.; Ma, L.; Shum, P.; McGarry, D.; Volz, F.; Sabol, J.S.; Gross, A.; Zhao, Z.; Rampe, D.; Wang, L.; Wirtz-Brugger; F., Harris; B.A.; Macdonald, D. Bioorg. Med. Chem. Lett., 2005, 15, 435.
25. Mager, P.P. J. Chemometr., 1996, 10, 221.
26. (a) Hadi, A.S. Effects of Simultaneous Deletion of a Variable and an Observation on a Linear Regression Equation, Ph.D. Thesis, New York University: New York, 1984;
27. (b) Chatterjee, S.; Hadi, A. S. Sensitivity Analysis in Linear Regression, Wiley: New York, 1988.
28. Mager, P.P.; Cobum, R.A.; Solo, A.J.; Triggle, D.J.; Rothe, H. Drug Design Discov., 1992, 8, 273.
29. Hadi, A.S.; Simonoff, J.S. Am. Stat. Assoc., 1993, 88, 1264.
30. Palm, V.A. Grundlagen der quantitativen Theorie organischer Reaktionen, Akademie-Verlag: Berlin, 1971; pp. 259-269.
31. Mager, P.P.; Sanchez, L. Curr. Comput.-Aided Drug Design, 2005, 1, 163.
32. Halperin, I.; Ma, B.; Wolfson, H.; Nussinov, R. Proteins Struct. Funct. Genetics, 2002, 47, 409.
33. Teodoro, M.L.; Kavraki, L.E. Curr. Pharmaceut. Design, 2003, 9, 1635.
34. Kitchen, D.B.; Decornez, H.; Furr, J.R.; Bajorath, J. Nature Rev. Drug. Discov., 2004, 3, 935.
35. De Groot, M.J.; Kirton, S.B.; Sutcliffe, M.J. Curr. Topics Med. Chem., 2004, 4, 1803.
36. Sousa, S.F.; Pedro, F.A.; Ramos, M.J.; Proteins Struct. Funct. Bioinform., 2006, 65, 15.
37. Baraldi, P.G.; Di Virgilio, D.; Romagnoli, R. Curr. Topics Med. Chem., 2004, 4, 1707.
38. Mager, P.P.; Illes, P. Expert Opin. Drug Discov., 2006, 1, 303.
39. Mager, P.P.; Illes, P.; Walther, H. Lett. Drug Design Discov., 2006, 3, No. 10.
40. Mager, P.P.; Weber, A.; Sanchez, L.; Wirkner, K.; Illes, P. Proteins Pept. Lett., 2006, 13, 77.
41. Mager, P.P.; Weber, A., Walther, H.; Wirkner, K.; Illes, P. Curr. Proteomics, 2005, 2, 319.
42. Mager, P.P.; Weber, A.; Illes, P. Med. Chem., 2005, 1, 109.
43. Wirkner, K.; Stanev, D.; Köles, L.; Klebingat, M.; Dihazi, H.; Flehming, G.; Vial, C.; Evans, R.J.; Fürst, S.; Mager, P.P.; Eschrich, K.; Illes, P. J. Neurosci., 2005, 25, 7734.
44. Illes, P.; Thomas, C. Eur. J. Pharmacol., 2002, 483, 5.
45. Vial, C.; Roberts, J.A.; Evans, R.J. Trends Pharmacol. Sci., 2004, 35, 487.
46. Ennion, S.J.; Evans, R.J. Mol. Pharmacol., 2002, 61, 303.
47. North, R.A. Physiol. Rev., 2002, 82, 1013.
48. Clyne, J.D.; Wang, L.-F.; Hume, R.I. J. Neurosci., 2002, 22, 3873.
49. Khakh, B.S. Nature Rev. Neurosci., 2001, 2, 165.
50. Kim, M.; Jiang, L.-H.; Wilson, H.L.; North, R.A.; Surprenant, A. EMBO J., 2001, 20, 6347.
51. Nicke, A.; Baumert, I.; Rettinger, J.; Eichele, A.; Lambrecht, G.; Mutschler, E. EMBO J., 1998, 17, 3016.
52. Rassendren, F.; Buell, G.; Newbolt, A.; North, R.A.; Surprenant, A. EMBO J., 1997, 16, 3446.
53. Mager, P.P. Med. Res. Rev., 1997, 17, 453.
54. Taylor, R. Acta Cryst., 2002, D58, 879.
55. Kleywegt, G.J.; Jones, T.A. Structure, 1996, 4, 1395.