Canvas References
| 1. | Leach, A. R.; Gillet V. J. An Introduction to Cheminformatics. Springer: Dordrecht, 2007. |
| 2. | Gobbi, A.; Lee, M.-L. J. Chem. Inf. Comput. Sci. 2003, 43, 317. |
| 3. | Lloyd, S. P. IEEE Transactions on Information Theory 1982, 28, 129. |
| 7. | Rosipal, R.; Trejo, L.J. Kernel Partial Least Squares Regression in Reproducing Kernel Hilbert Space. J. Machine Learning Res. 2001, 2, 97. |
| 8. | Kier, L. B.; Hall, L. H. Molecular Structure Description: The Electrotopological State; Academic Press: San Diego, 1999. |
| 11. | Miller K. J. J. Am. Chem. Soc. 1990, 112, 8533. |
| 12. | Hall, L. H.; Kellogg, G. E.; Haney D. N. Molconn-Z Software Package for Molecular Topology Analysis. User's Guide. Version 4.12, 2008. http://www.edusoft-lc.com/molconn/manuals/400/ |
| 16. | Pearlman, D. A.; Charifson, P. S. J. Med. Chem. 2001, 44, 3417. Note that the inequalities in eq. 5 should be inverted. |