QSAR analysis of BABQ compounds via calculated molecular descriptors

Medicinal Chemistry Research

Volumn 15, Issue 7-8, 2007, Pages 393-406

  Nandi, Sisir ^a   Bagchi, Manish C ^a  

^a INDIAN INSTITUTE OF CHEMICAL BIOLOGY   (India)

Author keywords

Activity relationship studies: ridge regression model; BABQ compounds; Calculated molecular descriptors; Multivariate regression analysis; Quantitative structure; Topological indices

Indexed keywords

1,4 BENZOQUINONE; AZIRIDINYLBENZOQUINONE; AZIRIDINYLBENZOQUINONE DERIVATIVE;

ANTINEOPLASTIC ACTIVITY; ARTICLE; BIOLOGICAL ACTIVITY; CALCULATION; DRUG STRUCTURE; ELECTRICITY; GEOMETRY; INDEPENDENT VARIABLE; LD 50; MINIMUM INHIBITORY CONCENTRATION; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 34948849253     PISSN: 10542523     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00044-006-0010-4     Document Type: Article

References (27)

1. Bagchi MC, Maiti BC (2003) On application of atom pairs on drug design. J Mol Struct THEOCHEM 623:31-37
2. Bagchi MC, Maiti BC, Bose S (2004a) QSAR of antituberculosis drugs of INH type using graphical invariants. J Mol Struct THEOCHEM 679:179-186
3. Bagchi MC, Maiti BC, Mills D, Basak SC (2004b) Usefulness of graphical invariants in quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type. J Mol Model 10:102-111
4. Basak SC (1987) Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach. Med Sci Res 15:605-609
5. Basak SC, Grunwald GD, Niemi GJ (1997) In: Balaban AT (eds) From chemical topology to three-dimensional geometry. Plenum Press, New York, pp 73-116
6. Basak SC, Mills D, Hawkins DM, El-Masri H (2003a) Prediction of human blood:air partition coefficient: A comparison of structure-based and property-based methods. Risk Analysis 23: 1173-1184
7. Basak SC, Mills D, Mumtaz MM, Balasubramanian K (2003b) Use of topological indices in predicting aryl hydrocarbon receptor binding potency of dibenzofurans: a hierarchical QSAR approach. Ind J Chem 42A:1385-1391
8. Domagk G, Petersen S, Gauss W (1954) Experimental chemotherapy of tumors. Z Krebsforsch 59:617-622
9. Driebergen RJ, Moret EE, Janssen LHM, Blauw JS, Beijnen JH, Holthuis JJM, Postma Kelder SI, Verboom W, Reinhoudt DN, Lelieveld P (1993) Electrochemistry of potentially bioreductive alkylating quinones. Part 4. Qualitative and quantitative structure-activity relationships of aziridinylquinones. Recl Trav Chim Pays-Bas (J R Neth Chem Soc) 112:174-185
10. Estrada E (1999) In: Devillers J, Balaban AT (eds) Topological indices and related Descriptors in QSAR and QSPR. Gordon and Breach, Amsterdam, pp 403-453
11. Frank IE, Friedman JH (1993) A statistical view of some chemometrics regression tools. Technometrics 35:109-135
12. Ghosh Pavel, Thanadath Megha, Bagchi Manish C (2006) On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterials. Mol Divers (in press)
13. Hendry JA, Romer RF, Rose FL, Walpole AL (1951) Cytotoxic agents. III. Derivatives of ethylenimine. Br J Pharmacol Chemother 6:357-410
14. Hoerl AE, Kennard RW (1970) Ridge regression biased estimation for nonorthogonal problems. Technometrics 8:27-51
15. Hoskuldsson A (1988) PLS regression methods. J Chemometr 2:211-228
16. Hoskuldsson A (1995). A combined theory for PCA and PLS. J Chemometr 9:91-123 http://preadmet.brdrc.org/
17. Katritzky AR, Petrukhin R,Tatham D, Basak S, Benfenati E, Karelson M, Maran U (2001) Interpretation of quantitative structure-property-activity relationships. J Chem Inf Comput Sci 41:679-685
18. Massy WF (1965) Principal components regression in exploratory statistical research. J Am Statist Assoc 60:234-246
19. Meier R, Allgöwer M (1945) Characterization in tissue culture of substances affecting cell division. Experientia 1:57-61
20. Miller AJ (1990) Subset selections in regression. Chapman and Hall, New York
21. Moret EE (1993) Computational Medicinal Chemistry of Aziridinylquinones, Ph.D. Thesis Utrecht University, October. http://www.cmc.pharm.uu.nl/moret/phd/ thesis/thesis.html
22. Nakao H, Arakawa M, Nakamura T, Fukushima M (1972) Antileukemic Agents. II. New 2,5-bis (1- aziridinyl)-p-benzoquinone derivatives. Chem Pharm Bull 20:1968-1974
23. NCSS - Statistical and Power Analysis Software; Hintze, J (2004) NCSS and PASS. Number Cruncher Statitical Systems, Kaysville, UT. http://www.ncss.com/
24. Randic M (2001) Novel shape descriptors for molecular graphs. J Chem Inf Comput Sci 41:607-613
25. Rao CR (1973) Linear statistical inference and its applications, 2nd ed. John Wiley & Sons, New York
26. 2 in best subset regression. Technometrics 22:49-53
27. Wold H (1975). Soft modelling by latent variables: The non-linear iterative partial least squares approach. In: Gani J (ed) Perspectives in probability and statistics, papers in honor of MS Bartlett. Academic Press, London