Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks

Journal of Molecular Modeling

Volumn 12, Issue 2, 2006, Pages 168-181

  Caballero, Julio ^a   Fernández, Michael ^a  

^a UNIVERSITY OF MATANZAS   (Cuba)

Author keywords

Antifungal activity; Bayesian regularization; Heterocyclic ring derivatives; Neural network; QSAR analysis

Indexed keywords

BENZOXAZOLE DERIVATIVE; HETEROCYCLIC COMPOUND; PYRIDINE DERIVATIVE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; BAYES THEOREM; CANDIDA ALBICANS; CLUSTER ANALYSIS; COMPUTER PROGRAM; CONCENTRATION RESPONSE; CORRELATION COEFFICIENT; DATA ANALYSIS; DRUG STRUCTURE; GENETIC ALGORITHM; IN VITRO STUDY; MATHEMATICAL COMPUTING; MULTIPLE LINEAR REGRESSION ANALYSIS; NONHUMAN; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE ANALYSIS; STATISTICAL MODEL; STRUCTURE ACTIVITY RELATION;

ANTIFUNGAL AGENTS; BAYES THEOREM; CANDIDA ALBICANS; HETEROCYCLIC COMPOUNDS; LINEAR MODELS; NEURAL NETWORKS (COMPUTER); QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

CANDIDA ALBICANS;

EID: 30744458142     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-005-0014-x     Document Type: Article

References (43)

1. Georgopapadakou NH (1998) Curr Opin Microbiol 1:547-557
2. St-Georgiev V (2000) Curr Drug Targets 1:261-284
3. Rex JH, Walsh TJ, Sobel JD, Filler SG, Pappas PG, Dismukes WE, Edwards JE (2000) Clin Infect Dis 30:662-678
4. FH Meyers E Jawetz A Goldfien 1976 Review of medical pharmacology Lange Medical Pub California
5. Tafi A, Costi R, Botta M, Di Santo R, Corelli F, Massa S, Ciacci A, Manetti F, Artico M (2002) J Med Chem 45:2720-2732
6. Chan JH., Hong, JS, Kuyper LF, Baccanari DP, Joyner SS, Tansik RL, Boytos CM, Rudolph SK (1995) J Med Chem 38:3608-3616
7. Elnima EI, Zubair MU, Al-Badr AA (1981) Antimicrob Agents Chemother 19:29-32
8. Göker H, Kus C, Boykin DW, Yildizc S, Altanlarc N (2002) Bioorg Med Chem 10:2589-2596
9. Yildiz-Oren I, Yalcin I, Aki-Sener E, Ucarturk N (2004) Eur J Med Chem 39:291-298
10. Yalcin I, Sener E, Ozden T, Ozden S, Akin A (1990) Eur J Med Chem 25:705-708
11. C Hansch A Leo 1995 Exploring QSAR. Fundamentals and applications in chemistry and biology. ACS professional reference book American chemical society Washington
12. Yalcin I, Oren I, Temiz O, Sener EA (2000) Acta Biochim Pol 47:481-486
13. García-Domenech, R. Ríos-Santamarina, I. Catalá, A. Calabuig, C.del Castillo, L. Gálvez, J. (2003) J Mol Struct (THEOCHEM) 624 pp 97-107 10.1016/S0166-1280(02)00740-6
14. Hasegawa K, Deushi T, Yaegashi O, Miyashita Y, Sasaki S (1995) Eur J Med Chem 30:569-574 10.1016/0223-5234(96)88271-7
15. Mghazli S, Jaouad A, Mansour M, Villemin D, Cherqaoui D (2001) Chemosphere 43:385-390 10.1016/S0045-6535(00)00111-9
16. Mackay DJC (1992) Neural Comput 4:415-447
17. Stewart JJP (1989) J Comp Chem 10:210-220
18. MOPAC 6.0 (1993) Frank J Seiler Research Laboratory, US Air Force academy, Colorado Springs, CO
19. Todeschini R, Consonni V, Pavan M (2002) Dragon software version 2.1
20. R Todeschini V Consonni 2000 Handbook of molecular descriptors Weinheim Wiley-VCH
21. Kruszewski J, Krygowski TM (1972) Tetrahedron Lett 36:3839-3842 10.1016/ S0040-4039(01)94175-9
22. Jug K (1983) J Org Chem 48:1344-1348 10.1021/jo00156a038
23. Randic M (1995) J Chem Inf Comput Sci 35:372-382
24. Hemmer MC, Steinhauer V, Gasteiger J (1999) Vibrat Spect 19:151-154 10.1016/S0924-2031(99)00014-4
25. Schuur J, Selzer P, Gasteiger J (1996) J Chem Inf Comput Sci 36:334-344 10.1021/ci950164c
26. Todeschini R, Lansagni M, Marengo E (1994) J Chemom 8:263-272 10.1002/ cem.1180080405
27. Consonni V, Todeschini R, Pavan M (2002) J Chem Inf Comput Sci 42:682-692 10.1021/ci015504a
28. Mc Farland JW, Gans DJ (1995) Cluster significance analysis. In: Manhnhold R, Krogsgaard-Larsen P, Timmerman H (eds) Method and principles in medicinal chemistry, vol 2. Chemometric methods in molecular design. van Waterbeemd H (ed) VCH Weinheim, pp 295-307
29. Gao H, Lajiness MS, Van Drie J (2002) J Mol Graph Model 20:259-268 10.1016/S1093-3263(01)00122-X
30. So SS, Karplus M (1996) J Med Chem 39:1521-1530 10.1021/jm9507035
31. Matlab 7.0 (2004) The Math Works Inc
32. The MathWorks Inc (2004) Genetic algorithm and direct search toolbox user's guide for use with MATLAB. The Mathworks Inc, Massachusetts
33. Hemmateenejad B, Safarpour MA, Miri R, Nesari N (2005) J Chem Inf Model 45:190-199 15667145
34. Zupan J, Gasteiger J (1991) Anal Chim Acta 248:1-30 10.1016/ S0003-2670(00)80865-X
35. Burden FR, Winkler D (2000) Chem Res Toxicol 13:436-440 10.1021/tx9900627
36. T Kohonen 1987 Self-Organization and Associative Memory, 2nd edn Springer-Verlag Berlin
37. Wold S (1991) Quant Struct-Act Relat 10:191-193
38. Moreau G, Broto P (1980) Nouv J Chim 4:757-764
39. Foresee FD, Hagan MT (1997) Gauss-Newton approximation to Bayesian regularization. Proceedings of the 1997 International joint conference on neural networks 1930-1935
40. Bazoui H, Zahouily M, Sebti S, Boulajaaj S, Zakarya D (2002) J Mol Model 8:1-7 10.1007/s00894-001-0054-9
41. Fernández M, Caballero J, Helguera AM, Castro EA, González MP (2005) Bioorg Med Chem 13:3269-3277 10.1016/j.bmc.2005.02.038
42. Golbraikh A, Tropsha A (2002) J Comp Aided Mol Design 16:357-369 10.1023/ A:1020869118689
43. González MP, Helguera AM (2003) J Comp Aided Mol Design 17:665-672 10.1023/B:JCAM.0000017373.50020.41