Pharmacophore identification and quantitative bioactivity prediction using the Electron-Conformational method

Current Pharmaceutical Design

Volumn 9, Issue 20, 2003, Pages 1575-1606

  Bersuker, I B ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIMITOTIC AGENT; CAPTOPRIL; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; GLUTAMATE RECEPTOR; GLUTAMATE RECEPTOR AGONIST; GLUTAMIC ACID; IONOTROPIC RECEPTOR AGONIST; METABOTROPIC RECEPTOR AGONIST; NITROBENZENE DERIVATIVE; QUINOLINE DERIVATIVE; THIOUREA DERIVATIVE;

ACCURACY; ANTINEOPLASTIC ACTIVITY; CALCULATION; COMPUTER SIMULATION; CORRELATION ANALYSIS; DRUG ACTIVITY; DRUG CONFORMATION; DRUG DESIGN; DRUG EFFECT; DRUG MECHANISM; DRUG SCREENING; INTERMETHOD COMPARISON; METHODOLOGY; MOLECULE; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REVIEW; RICE BLAST; SEPARATION TECHNIQUE; TOXICOLOGY;

ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; ANTINEOPLASTIC AGENTS; DRUG DESIGN; ELECTRONS; EXCITATORY AMINO ACID AGONISTS; FATTY ACIDS, MONOUNSATURATED; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, METABOTROPIC GLUTAMATE;

EID: 0042991317     PISSN: 13816128     EISSN: None     Source Type: Journal    
DOI: 10.2174/1381612033454586     Document Type: Review

References (72)

1. Guner OF, Ed. Pharmacophore Perception, Development, and Use in Drug Design, International University Line: La Jolla, 2000.
2. Marshall GR In Burger's Medicinal Chemistry and Drug Discovery: Principles and Practice, 5th ed.; Wolff, M. E., Ed.; John Wiley: New York, 1995; Vol. 1, pp 573-659;
3. Ghose AK, Wendoloski JJ. In 3D QSAR in Drug Design: Ligand-Protein Interactions and Molecular Similarity; Kubinyi H, Folkers G, Martin YC. Eds.; Kluwer/Escom: Boston, 1998; Vol. 2, pp 253-271
4. D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM: Leiden, The Netherlands, 1993;
5. Holtje HD, Folkers G. In Methods and Principles in Medicinal Chemistry; Mannhold R, Kubinyi H, Timmerman H, Eds.; VCH: New York, 1997; Vol. 5, pp 55-61
6. Guidebook on Molecular Modeling in Drug Design; Cohen NC, Ed.; Academic Press: New York, 1996;
7. Martin YC. In Designing Bioactive Molecules: Three-Dimensional Techniques and Applications; Martin YC, Willett P, Eds.; ACS: Washington, D.C., 1998; pp 121-148;
8. Oprea TI; Waller CL. In Reviews of Computational Chemistry; Lipkowitz KB, Boyd DB., Eds.; Wiley-VCH: New York, 1997; Vol. 11, pp 127-182
9. Rational Approach to Drug Design, Holtje HD; Sippl W. Eds.; Prous Science: Barcelona, 2001.
10. Bersuker IB, Dimoglo AS, Gorbachov MYU, Greni AI, Vysotskaya LE, Mikhailova TV. Die Nahrung-Food 1989; 33: 405-11.
11. Dimoglo AS, Gorbachov MY, Bersuker IB, Greni AI, Vysotskaya LE, Stepanova OV, Lukash EYU. Ibid. 1988; 32: 461-73.
12. Bersuker IB, Dimoglo AS, Gorbachov MYU. In QSAR in Drug Design and Toxicology; Hadzi D, Jerman-Blazic B. Eds.; Elsevier: Amsterdam, 1987; Vol. 10, pp 43-48.
13. Bersuker IB, Dimoglo AS, Gorbachov MY, Vlad PF, Koltsa MN. ibid. pp 340-342.
14. Bersuker IB, Dimoglo AS, Gorbachov MYu. Bioorgan Khim 1987; 13: 38-44.
15. Bersuker IB, Dimoglo AS. In First World Congress on the Health Significance of Garlic and Garlic Constituents; Washington, D.C., 1990.
16. Dimoglo AS, Bersuker IB, Popa DP, Kuchkova KI. Theor Eksp Khim 1989; 5: 590.
17. Bersuker IB, Dimoglo AS, Gorbachov MYU, Vlad PF, Pesaro M. New J Chem 1991; 15: 307-20.
18. Bersuker IB, Dimoglo AS. In Reviews in Computational Chemistry; Lipkowitz KB, Boyd DB. Eds.; VCH: New York, 1991; Vol. 2, pp 423-60.
19. Bersuker IB, Bahceci S, Boggs JE, Pearlman RS. SAR and QSAR in Env Res 1999; 10: 157-73.
20. Bersuker IB, Bahceci S, Boggs JE, Pearlman R S. J. Comput.-Aided Mol Des 1999; 13: 419-34.
21. Bersuker IB, Bahceci S, Boggs JE. In Pharmacophore Perception, Development, and Use in Drug Design, Guner OF, Ed.; International University Line: La Jolla, 2000; pp. 457-74.
22. Bersuker IB, Bahceci S, Boggs EJ. J Chem Inf Comput Sci 2000; 40: 1363-76.
23. Fukui K. Theory of Orientation and Stereoselection, Springer-Verlag: Berlin, 1975.
24. Klopman G. In Chemical Reactivity and Reaction Paths; Klopman G. Ed.; Wiley: New York, 1974; pp 55-165.
25. Schulz AR. Enzyme Kinetics, Cambridge University Press, 1994.
26. SPARTAN, Ver. 5.0.3, Wavefunction, Inc., 1997.
27. Spartan Conformational Analysis (Osawa:MERCK): SGI Release 5.0.0, 1997
28. MATLAB, Ver. 5.3, Mathworks, Inc., 1999.
29. Livingstone D., Data Analysis for Chemists, Oxford Univ. Press, 1995;
30. Wold S., Technometrics 1978; 20: 397-405
31. Dreikorn BA, Durst GL. In, Synthesis and Chemistry of Agrochemicals IV, Baker DR, Fenyes JG, Basarab GS. Eds.; ACS Symposium Series 584, American Chemical Society: Washington, D.C., 1995, pp. 354-74.
32. Opie LH. Angiotensin Converting Enzyme Inhibitors. Wiley-Liss: New York, 1992;
33. Chen X, Rusinko A III, Tropsha A, Young SS. J Chem Inf Comput Sci 1999; 39: 887-96;
34. Hangauer DG. In Computer-Aided Drug Design: Methods and Applications. Perun TJ, Propst CL. Eds., Marcel Dekker: New York, 1989; pp 253-95;
35. Petrillo EW, Trippodo NC, DeForrest JM. In Annual Reports in Medicinal Chemistry, Robertson DW. Ed.; Academic Press: New York, 1989; Vol. 25, pp 51-60;
36. Wyvratt MJ, Patchett AA. Med Res Rev. 1985; 5: 483-531;
37. Andrews PR, Carson JM, Caselli A, Spark MJ, Woodsm R. J Med Chem 1985; 28: 393-9.
38. Stanton JL, Sperbeck DM, Trapani AJ, Cote D, Sakane Y, Berry CJ, et al. J Med Chem 1993; 36: 3829-33;
39. Pascard C, Guilhem J, Vincent M, Remond G, Portevin B, Laubie M. J Med Chem 1991; 34: 663-9;
40. Hausian RJ, Codding PW. J Med Chem 1990; 33: 1940-47;
41. Yanagisawa H, Ishirara S, Ando A, Kanazaki T, Miyamoto S, Koike H, et al. J Med Chem 1988; 31: 422-28;
42. Hassall CH, Krohn A, Moody CJ, Thomas WA. J Chem Soc Perkin Trans. 1984; 1: 155-64;
43. Kim DH, Guinosso CJ, Buzby GC, Herbst DR, McCaully RH, Wicks TC, et al. J Med Chem 1983; 26: 394-403;
44. Gruenfeld N, Stanton JL, Yuan AM, Ebetino FH, Browne LJ, Gude C, et al. J Med Chem 1983; 26: 1277-82;
45. Galardy RE, Kontoyiannidou-Ostrem V, Kortylewicz ZP. Biochemistry 1983; 22: 1990-5;
46. Condon ME, Petrillo EW, Ryono DE, Reid JA, Neubeck R, Puar M, et al. J Med Chem. 1982; 25: 250-58;
47. Patchett AA, Harris E, Tristram EW, Wyvratt MJ, Wu MT, Taub D, et al. Nature 1980; 288: 280-3;
48. Ondetti MA, Rubin B, Cushman DW. Science 1977; 196: 441-4;
49. Cushman DW, Cheung HS, Sabo EF, Ondetti MA. Biochemistry 1977; 25: 5484-91.
50. DePriest SA, Mayer D, Naylor CB, Marshall GR. J Am Chem Soc 1993; 115: 5372-84;
51. Waller CL, Marshall GR. J Med Chem 1993; 36: 2390-403.
52. Dammkoehler RA, Karasek SF, Shands EFB, Marshall GR. J Comput-Aided Mol Des 1989; 3: 3-21;
53. DePriest SA, Shands EFB, Dammkoehler RA, Marshall GR. In QSAR: Rational Approaches to the Design of Bioactive Compounds; Silipo C, Vittoria A. Eds.; Elsevier: Amsterdam, The Netherlands, 1991; V. 16, pp 405-14;
54. Mayer D, Naylor CB, Motoc I, Marshall G.R. J Comput-Aided Mol Des 1987; 1: 3-16;
55. Bohacek R, De Lombaert S, Priestle J, Grutter M. J Am Chem Soc 1996; 118: 8231-49;
56. Vincent M, Schiavi P. In Molecular Recognition Mechanism; Delaage M. Ed.; VCH: New York, 1991; pp 81-112;
57. Saunders MR, Tute MS, Webb GA. J Comput-Aided Mol Des 1987; 1: 133-42.
58. Conn PJ, Pin J-P. Annu Rev Pharmacol Toxicol 1997; 37: 205-37.
59. Johansen TN, Ebert B, Bräuner-Osborne H, Didriksen M, Christensen IT, Soby KK, et al. J Med Chem 1998; 41: 930-9;
60. Bräuner-Osborne H, Egebjerg J, Nielson EØ, Madsen U, Krogsgaard-Larsen P. J Med Chem 2000; 43: 2609-45.
61. Moloney MG. Nat Prod Rep 1998 15: 205-19.
62. Constantino G, Macchiarulo A, Pellicciari R. J Med Chem 1999 42: 2816-27.
63. Jullian N, Brabert I, Pin J-P, Acher FC. J Med Chem 1999; 42: 1546-55.
64. Kingston AE, Lowndes J, Evans N, Clark B, Tomlinson R, Burnett JP, et al. Neuropharmacology 1998; 37: 277-87;
65. Madsen U, Dumpis MA, Bräuner-Osborne H, Piotrovsky LB. Biorg Med Chem Lett 1998 8: 1563-68.
66. Sekiyama N, Hayashi Y, Nakanishi S, Jane DE, Tse H-W, Birse EF, et al. Br J Pharmacol 1996; 117: 1493-503;
67. Bräuner-Osborne H, Krogsgaard-Larsen P. Br J Pharmacol 1998; 123: 269-74;
68. Rosines E, Bersuker IB, Boggs JE. Quant Struct-Act Relat (QSAR) 2001; 20: 327-34.
69. Monetou E, Legault J, Lacroix J, C-Gaudreault R. J Med Chem 2001; 44: 694-702.
70. Gupta SP. Quantitative structure-activity relationship studies on cholecystokinin antagonists. Curr Pharm Des 2002; 8(2): 111-24.
71. Tropsha A, Zheng W. Identification of the descriptor pharmacophores using variable selection QSAR: applications to database mining. Curr Pharm Des 2001; 7(7): 599-612.
72. Wouters J, Ooms F. Small molecule crystallography in drug design. Curr Pharm Des 2001; 7(7): 529-45.