| Combi-Chem |
Balaban, A. T.; Ivanciuc, O. "FORTRAN 77 computer program for calculating the topological index J for molecules containing heteroatoms" in Studies in Physical and Theoretical Chemistry, Graovac, A., Ed.; Elsevier: Amsterdam, 63 (1989).
Bonchev, D. Information Theoretic Indices for Characterization of Chemical Structures, Research Studies Press: Letchworth, England (1983).
Bonchev, D.; Mekenyan, O.; Trinajstic´, N. "Isomer discrimination by topological information approach" J. Comput. Chem., 2, 127-148 (1981).
Brown, R.; Martin, C. J. Chem. Inf. Comput. Sci., 36, 572 (1996)
Brown, R.; Martin, C. J. Chem. Inf. Comput. Sci., 37, 1 (1997)
Caflisch, A.; Karplus, M. Perspectives in Drug Discovery and Design, 3, 51; Escom: Leiden (1995).
Christie, B. D.; Henry, D. R.; Wipke, W. T.; Moock, T. E. Tetrahedron Comput. Methodol., 3, 653 (1990).
Cramer III, R. D. In Quantitative Approaches in Drug Design, Dearden, J. C. (Ed.); Elsevier: Amsterdam, 3-14 (1983).
Dillon, W. S.; Goldstein M. Multivariate Analysis - Methods and Applications, John Wiley, (1984).
Dittmar, P. G.; Farmer, N. A.; Fisanick, W.; Haines, R. C.; Mockus, J. J. Chem. Inf. Comput. Sci., 23, 93 (1983).
Everitt, B. S.; Dunn, G. Applied Multivariate Data Analysis, Oxford University Press: New York (1992).
Feldman, A.; Hodes, L. J. Chem. Inf. Comput. Sci., 15, 147 (1975).
Fedorov, V. V. Theory of Optimal Experiments, Academic Press: New York (1972).
Gallop, 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., 37, 1233-1251 (1994).
Ghose, A. K.; Crippen, G. M. J. Med. Chem., 28, 333 (1985).
Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. "Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions", J. Med. Chem., 37, 1385-1401 (1994).
Green, J.; Kahn, S.; Savoj, H.; Sprague, P.; Teig, S. J. Chem. Inf. Comput. Sci., 34, 1297 (1994).
Hall, L. H.; Kier, L. B. "The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling" in Reviews in Computational Chemistry II; Lipkowitz, K. B. and Boyd, D. B., Eds.; VCH Publishers: New York; 367-422 (1991).
Hall, L. H., Kier, L. B., J. Chem. Inf. Comput. Sci., 35, 1039-1045 (1995a).
Hall, L. H., Kier, L. B., Brown, B. B., J. Chem. Inf. Comput. Sci., 35, 1074-1080 (1995b).
Harman, H. H. Modern Factor Analysis, 3rd ed., U. Chicago Press (1976).
Hassan, M.; Bielawski, J. P.; Hempel, J. C.; Waldman, M. "Optimization and visualization of molecular diversity of combinatorial libraries", Molecular Diversity, 2, 64-74 (1996).
Hempel, J. C.; Cordova, T.; Hassan, M.; Koerber, S. C.; Thomas, R.; Waldman, M. "Peptide conformation in 3D rms-space: Application to two peptide antagonists of endothelin" in Twenty-third European Peptide Symposium, Escom: Braga, Portugal (1995).
Hosoya, H. "Topological index. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons" Bulletin Chem. Soc. Jap., 44, 2332-2339 (1971).
Jakes, S. E.; Willett, P. J. Mol. Graphics, 4, 12 (1986).
Katritzky, A. R.; Gordeeva, E. V. "Traditional topological indices vs. electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research", J. Chem. Inf. Comput. Sci., 33, 835-857 (1993).
Kier, L. B. "Indexes of molecular shape from chemical graphs" in Computational Chemical Graph Theory; Rouvray, D. H., Ed.; Nova Science: New York (1990).
Kier, L. B.; Hall, L. H. "Molecular connectivity in chemistry and drug research" in Medicinal Chemistry; deStevens, G., Ed.; Academic Press: New York, 14 (1976).
Kier, L. B., Hall, L. H. "Molecular connectivity in structure-activity analysis" in Clinometric Series; Research Studies Press/John Wiley: New York 9 (1985).
Levitt, M. J. Mol. Biol., 168, 621 (1983).
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., 38, 1431-1436 (1995).
Müller, W. R.; Szymanski, K.; Knop, J. V.; Trinajstic´, N. "An algorithm for construction of the molecular distance matrix" J. Comput. Chem., 8, 170-173 (1987).
Randic´,M. "On characterization of molecular branching" J. Amer. Chem. Soc., 97, 6609-6615 (1975).
Rouvray, D. H. "The modeling of chemical phenomena using topological indices" J. Comput. Chem., 8, 470-480 (1987).
Sarkar, R.; Roy, A. B.; Sarkar, P. K. "Topological information content of genetic modules" Mathematical Biosciences, 39, 299-312 (1978).
Dora Schnur, "Design and Diversity of Large Combinatorial Libraries Using Cell-Based Methods", J. Chem. Inf. Comput. Sci., 1999, 39, 36-45.
Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K. J. Chem. Inf. Comput. Sci., 29, 163-172 (1989).
Wiener, H. "Structural determination of paraffin boiling points" J. Chem. Phys., 69, 17-20 (1947).
Willet, P. In Molecular Similarity in Drug Design, Dean, P. M., Ed.; Blackie Academics & Professional: New York, 110-131 (1995).