On the equivalence between different descriptions of molecules: Value for computational approaches

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 3, 1999, Pages 575-578

  Benigni, Romualdo ^a   Gallo, Grazia ^b   Giorgi, Fabrizio ^b   Giuliani, Alessandro ^a  

^a ISTITUTO SUPERIORE DI SANITÀ   (Italy)

^b Sigma Tau SpA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000456406     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980228u     Document Type: Article

References (21)

1. Martin, E. J.; Blaney, J. M.; Siani, M. A.; Spellmeyer, D. C.; Wong, A. K.; Moos, W. H. Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery. J. Med. Chem. 1995, 38, 1431-1436.
2. Dean, P. M. Molecular Similarity in Drug Design; Chapman and Hall: London, 1995.
3. Gallopp, M. A.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1385-1399.
4. Ferguson, A. M.; Patterson, D. E.; Garr, C.; Underiner, T. Designing Chemical Libraries for Lead Discovery. J. Biomol. Screen 1996, 1, 65-73.
5. Moos, W. H.; Green, G. D.; Pavia, M. R. Recent Advances in the Generation of Molecular Diversity. Annu. Rep. Med. Chem. 1993, 28, 315-324.
6. Lebart, L.; Morineau, A.; Warwick, K. M. Multivariate Descriptive Statistical Analysis; Wiley: New York, 1984.
7. Benigni, R.; Giuliani, A. Quantitative Modeling and Biology: The Multivariate Approach. Am. J. Physiol. 1994, 266(35), R1697-R1704.
8. Klein, D. J.; Babic D. Partial Orderings in Chemistry. J. Chem. Inf. Comput. Sci. 1997, 37, 656-671.
9. Cheng, C.; Maggiora, G.; Lajiness, M.; Johnson, M. Four Association Coefficients for Relating Molecular Similarity Measures. J. Chem. Inf. Comput. Sci. 1996, 36, 909-915.
10. Willett, P. Computational Methods for the Analysis of Molecular Diversity; Kluwer: The Netherlands, 1997.
11. Lundstedt, T.; Seifert, E.; Abramo, L.; Thelin, B.; Nystrom, A.; Pettersen, J.; Bergman, R. Experimental Design and Optimization. Chemom. Intell. Lab. Syst. 1998, 42, 3-40.
12. Potter, T.; Matter, H. Random or Rational Design? Evaluation of Diverse Compound Subsets from Chemical Structure Databases. J. Med. Chem. 1998, 41, 478-488.
13. Rencher, A. C. Interpretation of Canonical Discriminant Functions, Canonical Variates, and Principal Components. The American Statistician 1992, 46, 217-225.
14. Everitt, B. Cluster Analysis; Halsted Press: New York, 1980.
15. Benigni, R.; Richard, A. M. QSARs of mutagens and carcinogens: Two case studies illustrating problems in the construction of models for noncongeneric chemicals. Mutat. Res. 1996, 371, 29-46.
16. Sneath, P. H. A.; Sokal, R. Numerical Taxonomy; Freeman: San Francisco, 1973.
17. Van Ryzin, J. Classification and Clustering; Academic Press: New York, 1977.
18. Broomhead, D. S.; King, G. P. Extracting Qualitative Dynamics from Experimental Data. Physica D (Amsterdam) 1986, 20, 217-236.
19. Hartigan, J. A. Clustering Algorithms; Wiley: New York, 1975.
20. Giuliani, A.; Colosimo, R.; Benigni, R.; Zbilut, J. P. On the Constructive Role of Noise in Spatial Systems. Phys. Lett. A 1998, 247, 47-52.
21. Watkin, T. L. H.; Rau A. The Statistical Mechanics of Learning a Rule. Rev. Mod. Phys. 1993, 65, 499-512.