On the use of information theory for assessing molecular diversity

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 3, 1997, Pages 576-580

  Agrafiotis, Dimitris K ^a  

^a JOHNSON AND JOHNSON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000709242     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960156b     Document Type: Article

References (14)

1. Lin, S. K. Molecular diversity assessment: logarithmic relations of information and species diversity and logarithmic relations of entropy and indistinguishability after rejection of Gibbs paradox of entropy mixing. Molecules 1996, 1, 57-67.
2. Shannon, C. E.; Weaver, W. The mathematical theory of communication: University of Illinois Press: Urbana, IL, 1949.
3. Concepts and applications of molecular similarity; Johnson, M. A., Maggiora, G. M., Eds.; Wiley-Interscience: New York, 1990.
4. Kubinyi, H. QSAR: Hansch analysis and related approaches; VCH: Weinheim, 1993; p 172.
5. Agrafiotis, D. K.; Bone, R. F.; Salemme, F. R.; Soll, R. M. System and method of automatically generating chemical compounds with desired properties. United States Patent 5, 463,564, 1995.
6. Agrafiotis, D. K. Stochastic algorithms for maximizing molecular diversity. Theochem. 1997, in press.
7. Agrafiotis, D. K.; Jaeger, E. P. New metrics and algorithms for assessing molecular diversity. Manuscript in preparation.
8. Gatlin, L. Information theory and the living system; Columbia University Press: New York, 1972.
9. Maggiora, G. M. Private communication.
10. For example, one of the referees suggested that Lin's entropy measure may be useful in the analysis of highly clustered data sets.
11. Bezdek, J. C. Pattern recognition with fuzzy objective function algorithms: Plenum: New York, 1981.
12. Krishnapuram, R.; Keller, J. M. A possibilistic approach to clustering. IEEE Trans. Fuzzy Syst. 1993, 1, 98-110.
13. Barni, M.; Cappellini, V.; Mecocci, A. Comments on a possibilistic approach to clustering. IEEE Trans. Fuzzy Syst. 1996, 4, 393-396.
14. Krishnapuram, R.; Keller, J. M. The possibilistic c-means algorithm: insights and recommendations. IEEE Trans. Fuzzy Syst. 1996, 4, 385-393.