References
- Gold , L. S. , Manley , N. B. , Slone , T. H. , Garfinkel , G. B. , Ames , B. N. , Rohrbach , L. , Stern , B. R. and Chow , K. 1995 . Sixth plot of the carcinogenic potency database: Results of animal bioassays published in the general literature 1989 to 1990 and by the National toxicology program 1990 to 1993. . Environ. Health Persp. , 103 : 3 – 122 .
- Hansch , C. and Leo , A. 1995 . “ Exploring QSAR. Fundamentals and Applications in Chemistry and Biology ” . In ACS Professional Reference Book , 19 Washington, DC : American Chemical Society .
- Zupan , J. and Gasteiger , J. 1999 . Neural Networks in Chemistry and Drug Design. , 81 – 154 . Weinheim : Wiley-VCH .
- Drewry , D. H. and Young , S. S. 1999 . Approaches to the design of combinatorial libraries. . Chemom. Intell. Lab. Syst. , 48 : 1 – 20 .
- Benfenati , E. and Gini , G. 1997 . Computational predictive programs (expert systems) in toxicology. . Toxicology , 119 : 213 – 225 .
- Davis , A. M. 1994 . “ 3D QSAR methods. ” . In Advanced Computer-Assisted Techniques in Drug Discovery , Edited by: van de Waterbeemd , H. 39 – 60 . Weinheim : VCH .
- Cramer , R. D. III , Patterson , D. E. and Bunce , J. D. 1988 . Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. . J. Am. Chem. Soc. , 110 : 5959 – 5967 .
- Zupan , J. and Novič , M. 1997 . General type of a uniform and reversible representation of chemical structures. . Anal. Chim. Acta. , 348 : 409 – 418 .
- Vračko , M. , Novič , M. and Zupan , J. 1999 . Study of structure-toxicity relationship by a counterpropagation neural network. . Anal. Chim. Acta , 384 : 319 – 332 .
- Vračko , M. 1997 . A study of structure-carcinogenic potency relationship with artificial neural networks. The using of descriptors related to geometrical and electronic structures. . J. Chem. Inf. Comput. Sci. , 37 : 1037 – 1043 .
- Schuur , J. , Selzer , P. and Gasteiger , J. 1996 . The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity. . J. Chem. Inf. Comput. Sci. , 36 : 334 – 344 .
- Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1996 . Use of topostructural. topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach. . J. Chem. Inf. Comput. Sci. , 37 : 651 – 655 .
- Karelson , M. , Lobanov , V. S. and Katritzky , A. R. 1996 . Quantum-chemical descriptors in QSAR/QSPR studies. . Chem. Rev. , 96 : 1027 – 1043 .
- Dayhof , J. 1990 . Neural Network Architecture, an Introduction , 192 New York : Van Nostrand Reinhold .
- Downs , G. M. and Willet , P. 1994 . “ Clustering of chemical structure databases for compound selection. ” . In Advanced Computer-Assisted Techniques in Drug Discovery , Edited by: van de Waterbeemd , H. 111 – 130 . Weinheim : VCH .
- Hecht-Nielsen , R. 1987 . Counter propagation networks . Appl. Optics , 26 : 4979 – 4984 .
- Huff , J. E. and Haseman , J. K. 1991 . Long-term chemical carcinogenesis experiments for identifying potential human cancer hazards. . Environ. Health Persp. , 96 : 23 – 31 . http://ntp-server.niehs.nih.gov/
- Katritzky , A. R. , Lobanov , V. S. and Karelson , M. 1995 . CODESSA. Computer group at The center of heterocyclic chemistry , University of Florida .
- Randić , M. 1998 . “ Topological indices ” . In Encyclopedia of Computational Chemistry , Edited by: von Rague Schleyer , P. 3018 – 3032 . London : Wiley .
- Randić , M. and Razinger , M. 1997 . “ On Characterization of 3D molecular structures. ” . In From Chemical Topology to Three-Dimensional Geometry , Edited by: Balaban , A. T. 159 – 236 . New York : Plenum Press .
- Basak , S. C. 1987 . Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach. . Med. Sci. Res. , 15 : 605 – 609 .
- Basak , S. C. and Niemi , J. 1991 . Predicting properties of molecules using graph invariants. . J. Math. Chem. , 7 : 243 – 272 .
- Grassy , G. , Calas , B. , Yasri , A. , Lahana , R. , Woo , J. , lyer , S. , Kaczorek , M. , Floc'h , R. and Buelow , R. 1998 . Computer-assisted rational design of immunosuppressive compounds. . Nature Biotechnol , 16 : 748 – 752 .
- Huff , J. E. , Haseman , J. K. and Rall , D. P. 1991 . Scientific concepts, value and significance of chemical carcinogenesis studies. . Ann. Rev. Pharmacol. Toxicol. , 31 : 621 – 652 .