MIA-QSAR: A simple 2D image-based approach for quantitative structure-activity relationship analysis

Journal of Molecular Structure

Volumn 738, Issue 1-3, 2005, Pages 149-154

  Freitas, Matheus P ^a   Brown, Steven D ^b   Martins, José A ^a  

^a EMS Sigma Pharma R and D   (Brazil)

^b UNIVERSITY OF DELAWARE   (United States)

Author keywords

(S) N (1 Ethyl 2 pyrrolidinyl)methyl 6 methoxybenzamides; 2D QSAR; Image analysis; PLS

Indexed keywords

ALGORITHMS; BENZENE; COMPLEXATION; ENZYME INHIBITION; ENZYMES; IMAGE ANALYSIS; IMAGE QUALITY; REGRESSION ANALYSIS; ROBUSTNESS (CONTROL SYSTEMS);

CALIBRATION COMPOUNDS; NIPALS ALGORITHM; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) METHOD; TWO-DIMENSIONAL (2D) IMAGE ANALYSIS;

MOLECULAR STRUCTURE;

ANXIOLYTIC AGENT; BENZAMIDE DERIVATIVE; CYCLOOXYGENASE 2 INHIBITOR; DOPAMINE 2 RECEPTOR; PROTEINASE INHIBITOR; RECEPTOR SUBTYPE;

ALGORITHM; ARTICLE; CALIBRATION; CHEMICAL STRUCTURE; COMPUTER GRAPHICS; DRUG CONFORMATION; IMAGE ANALYSIS; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 14644444210     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.11.065     Document Type: Article

References (20)

1. P. Rees Sci. Comput. World 2003 16
2. R.D. Cramer III, D.E. Patterson, and J.D. Bunce J. Am. Chem. Soc. 110 1988 5959
3. P.R. Jayatilleke, A.C. Nair, R. Zauhar, and W.J. Welsh J. Med. Chem. 43 2000 4446
4. J. Singh, H. van Vlijmen, W.C. Lee, Y. Liao, K.C. Lin, H. Ateeq, J. Cuervo, C. Zimmerman, C. Hammond, M. Karpusas, R. Palmer, T. Chattopadhyay, and S.P. Adams J. Comput.-Aided Mol. Des. 16 2002 201
5. O. Nicolotti, M. Pellegrini-Calace, C. Altomare, A. Carotti, A. Carrieri, and F. Sanz Curr. Med. Chem. 9 2002 1
6. C.-L. Kuo, H. Assefa, S. Kamath, Z. Brzozowski, J. Slawinski, F. Saczewski, J.K. Buolamwini, and N. Neamati J. Med. Chem. 47 2004 385
7. J. Nilsson, E.J. Homan, A.K. Smilde, C.J. Grol, and H. Wikström J. Comput.-Aided Mol. Des. 12 1998 81
8. A.J. Hopfinger, S. Wang, J.S. Tokarski, B. Jin, M. Albuquerque, P.J. Madhav, and C. Duraiswami J. Am. Chem. Soc. 119 1997 10509
9. P. Geladi, S. Wold, and K. Esbensen Anal. Chim. Acta 191 1986 473
10. P. Geladi, and K. Esbensen J. Chemom. 5 1991 97
11. P. Geladi, and H. Grahn Multivariate Image Analysis 1996 Wiley Chichester
12. K.H. Esbensen, K.H. Hjelmen, and K. Kvaal J. Chemom. 10 1996 569
13. ACD/ChemSketch version 3.60, Advanced Chemistry Development Inc., Toronto, Ont., Canada, 1997-1998.
14. H. Wold Multivariate Analysis K.R. Krishnaiah 1966 Academic Press New York 391 420
15. P.J. Goodford GRID 1995 University of Oxford Oxford, UK
16. ChemWindow version 5.0.1, SoftShell International Ltd., Grand Junction, CO, USA, 1995-1997.
17. S.F. Nielsen, E.Ø. Nielsen, G.M. Olsen, T. Liljefors, and D. Peters J. Med. Chem. 43 2000 2217
18. D.J. Kempf, H.L. Sham, K.C. Marsh, C.A. Flentge, D. Betebenner, B.E. Green, E. McDonald, S. Vasavanonda, A. Saldivar, N.E. Wideburg, W.M. Kati, L. Ruiz, C. Zhao, L. Fino, J. Patterson, A. Molla, J.J. Plattner, and D.W. Norbeck J. Med. Chem. 41 1998 602
19. G.R. Desiraju, B. Gopalakrishnan, R.K.R. Jetti, A. Nagaraju, D. Raveendra, J.A.R.P. Sarma, M.E. Sobhia, and R. Thilagavathi J. Med. Chem. 45 2002 4847
20. S.M. Bromidge, S. Dabbs, D.T. Davies, D.M. Duckworth, I.T. Forbes, P. Ham, G.E. Jones, F.D. King, D.V. Saunders, S. Starr, K.M. Thewlis, P.A. Wyman, F.E. Blaney, C.B. Naylor, F. Bailey, T.P. Blackburn, V. Holland, G.A. Kennett, G.J. Riley, and M.D. Wood J. Med. Chem. 41 1998 1598