Characterization of Molecular Structures Using Topological Indices

References

• Busak , S. C. , Grunwald , G. D. and Niemi , G. J. 1997 . “ Use of graph-theoretic and geometrical molecular descriptors in structure-activity relationships ” . In From Chemical Topology to Three-Dimensional Geometry. , Edited by: Balaban , A. T. 73 116 New York : Plenum Press. .
   Google Scholar
• Basak , S. C. , Niemi , G. J. and Veith , G. D. 1990 . Optimal characterization of structure for prediction of properties. . J. Math. Chem. , 4 : 185 – 205 .
   Web of Science ®Google Scholar
• Basak , S. C. , Magnuson , V. R. , Niemi , G. J. and Regal , R. R. 1988 . Determining structural similarity of chemicals using graph-theoretic indices. . Discrete Appl. Math. , 19 : 17 – 44 .
   Web of Science ®Google Scholar
• Basak , S. C. , Bertelsen , S. and Grunwald , G. D. 1994 . Application of graph theoretical parameters in quantifying molecular similarity and structure-activity relationships. . J. Chem. Inf. Comput. Sci. , 34 : 270 – 276 .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1994 . Use of topological space and property space in selecting structural analogs. . Mathl. Modelling and Sci. Comput. , in press.
   Google Scholar
• Basak , S. C. , Niemi , G. J. and Veith , G. D. 1990 . “ Recent developments in the characterization of chemical structure using graph-theoretic indices ” . In Computational Chemical Graph Theory and Combinatorics , Edited by: Rouvray , D. H. 235 – 277 . New York : Nova .
   Google Scholar
• Fisanick , W. , Cross , K. P. and Rusinko , A. III . 1992 . Similarity searching on CAS registry substances. 1. Molecular property and generic atom triangle geometric searching. . J. Chem. Inf. Comput. Sci. , 32 : 664 – 674 .
   Google Scholar
• Carhart , R. E. , Smith , D. H. and Venkataraghavan , R. 1985 . Atom pairs as molecular features in structure-activity studies: definition and applications. . J. Chem. Inf. Comput. Sci. , 25 : 64 – 73 .
   Google Scholar
• Randić , M. 1975 . On characterization of molecular branching. . J. Am. Chem. Soc. , 97 : 6609 – 6615 .
   Web of Science ®Google Scholar
• Kier , L. B. and Hall , L. H. 1986 . Molecular Connectivity in Structure-Activity Analysis. , Letchworth, Hertfordshire, , U.K. : Research Studies Press .
   Google Scholar
• Bonchev , D. and Trinajstić , N. 1977 . Information theory, distance matrix and molecular branching. . J. Chem. Phys. , 67 : 4517 – 4533 .
   Web of Science ®Google Scholar
• Raychaudhury , C. , Ray , S. K. , Ghosh , J. J. , Roy , A. B. and Basak , S. C. 1994 . Discrimination of isomeric structures using information-theoretic topological indices. . J. Comput. Chem. , 5 : 581 – 588 .
   Google Scholar
• Balaban , A. T. 1985 . Applications of graph theory in chemistry. . J. Chem. Inf. Comput. Sci. , 25 : 334 – 343 .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1993 . Use of graph invariants, volume and total surface area in predicting boiling point of alkanes. . Mathl. Modelling and Sci. Comput. Modelling , 2 : 735 – 740 .
   Google Scholar
• Randić , M. 1984 . On molecular identification numbers. . J. Chem. Int. Comput. Sci. , 24 : 164 – 175 .
   Google Scholar
• Wilkins , C. L. and Randić , M. 1980 . A graph theoretical approach to structure-property and structure-activity correlations. . Theoretica Chimica Acta , 58 : 45 – 68 .
   Google Scholar
• Auer , C. M. , Nabholz , J. V. and Baetcke , K. P. 1990 . Mode of action and the assessment of chemical hazards in the presence of limited data: use of structure-activity relationships (SAR) under TSCA, Section 5. . Environ. Health Perspect , 87 : 183 – 197 .
   PubMed Web of Science ®Google Scholar
• 1984 . “ National Research Council (NRC). ” . In Toxicity Testing Strategies to Determine Needs and Priorities. , Washington, D. C. : National Academy Press .
   Google Scholar
• Arcos , J. C. 1987 . Structure-activity relationships: criteria for predicting carcinogenic activity of chemical compounds. . Environ. Sci. Technol. , 21 : 743 – 745 .
   PubMedGoogle Scholar
• 2003, 1976 . Toxic Substances Control Act (TSCA). . October 11. Public Law 94–469, 90 Stat.
   Google Scholar
• Weininger , S. J. 1984 . The molecular structure conundrum: Can classical chemistry be reduced to quantum chemistry? . J. Chem. Educ. , 61 : 939 – 944 .
   Web of Science ®Google Scholar
• Woolley , R. G. 1978 . Must a molecule have a shape. . J. Am. Chem. Soc. , 100 : 1073 – 1078 .
   Web of Science ®Google Scholar
• Primas , H. 1981 . Chemistry, Quantum Mechanics and Reductionism. , Berlin : Springer-Verlag .
   Google Scholar
• Whyte , L. L. 1965 . “ Atomism, structure and form: a report on the natural philosophy of form ” . In Structure in Art and Science , Edited by: Keeps , G. 20 – 28 . New York : George Braziler, Inc. .
   Google Scholar
• Trinajstić , N. 1983 . Chemical Graph Theory , Vol. I and II , Boca Raton, Florida : CRC Press .
   Google Scholar
• Harary , F. 1969 . Graph Theory , Reading, Massachusetts : Addison Wesley Publishing Co. .
   Google Scholar
• Spialter , L. 1964 . The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP): a new computer-oriented chemical nomenclature. . J. Am. Chem. Soc. , 85 : 2012 – 2013 .
   Google Scholar
• Spialter , L. 1964 . The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP). . J. Chem. Doc. , 4 : 261 – 269 .
   Google Scholar
• Spialter , L. 1964 . The atom connectivity matrix characteristic polynomial (ACMCP) and its physico-geometric (topological) significance. . J. Chem. Doc. , 4 : 269 – 274 .
   Google Scholar
• Kennedy , J. W. and Quintas , L. V. 1988 . Applications of Graphs in Chemistry and Physics , Amsterdam : North-Holland .
   Google Scholar
• Randić , M. 1984 . Nonempirical approach to structure-activity studies. . Int. J. Quantum Chem. Quantum Biol. Symp. , 11 : 137 – 153 .
   Google Scholar
• Sabljić , A. and Trinajstić , N. 1981 . Quantitative structure-activity relationships: the role of topological indices. . Acta Pharm. Yugosl. , 31 : 189 – 214 .
   Google Scholar
• Basak , S. C. , Gieschen , D. P. , Harriss , D. K. and Magnuson , V. R. 1983 . Physicochemical and topological correlates of the enzymatic acetyltransfer reaction. . J. Pharm. Sci. , 12 : 934 – 937 .
   Google Scholar
• Basak , S. C. , Monsrud , L. J. , Rosen , M. E. , Frane , C. M. and Magnuson , V. R. 1986 . A comparative study of lipophilicity and topological indices in biological correlation. . Acta Pharm. Yugosl. , 36 : 81 – 95 .
   Google Scholar
• Basak , S. C. 1987 . Use of molecular complexity indices in predictive pharmacology and toxicology: a QSAR appraoch. . Med. Sci. Res. , 15 : 605 – 609 .
   Google Scholar
• Basak , S. C. 1988 . Binding of barbiturates to cytochrome P450: a QSAR study using log P and topological indices. . Med. Sci. Res. , 16 : 281 – 282 .
   Google Scholar
• Trinajstić , N. , Randić , M. and Klein , D. J. 1986 . On the quantitative structure-activity relationship in drug research. . Acta Pharm. Yugosl. , 36 : 267 – 279 .
   Google Scholar
• Bunge , M. 1973 . Method, Model and Matter. , Dordrecht-Holland/Boston : Reidel, D. Publishing Co. .
   Google Scholar
• Sylvester , J. J. 1878 . On an application of the new atomic theory to the graphical representation of the invariants and covariants of binary quantics. . Amer. J. Math. , 1 : 64 – 83 .
   Google Scholar
• Roy , A. B. , Basak , S. C. , Harriss , D. K. and Magnuson , V. R. 1984 . “ Neighborhood complexities and symmetry of chemical graphs and their biological applications ” . In Mathematical Modelling in Science and Technology , Edited by: Avula , X. J. R. , Kalman , R. E. , Liapis , A. I. and Rodin , E. Y. 745 – 750 . Elmsford, New York : Pergamon Press .
   Google Scholar
• Wiener , H. 1947 . Structural determination of paraffin boiling points. . J. Am. Chem. Soc. , 69 : 17 – 20 .
   PubMed Web of Science ®Google Scholar
• Balaban , A. T. 1982 . Highly discriminating distance-based topological index. . Chem. Phys. Lett. , 89 : 399 – 404 .
   Web of Science ®Google Scholar
• Balaban , A. T. 1983 . Topological indices based on topological distances in molecular graphs. . Pure and Appl. Chem. , 55 : 199 – 206 .
   Web of Science ®Google Scholar
• Balaban , A. T. 1985 . Chemical graphs. Part 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties. . Math. Chem. (MATCH) , 21 : 115 – 122 .
   Google Scholar
• Shannon , C. E. 1948 . A mathematical theory of communication. . Bell Syst. Tech. J. , 27 : 379 – 423 .
   Web of Science ®Google Scholar
• Rashevsky , N. 1955 . Life, information theory and topology. . Bull. Math. Biophys. , 17 : 229 – 235 .
   Google Scholar
• Sarkar , R. , Roy , A. B. and Sarkar , R. K. 1978 . Topological information content of genetic molecules – I. . Math. Biosci. , 39 : 299 – 312 .
   Web of Science ®Google Scholar
• Magnuson , V. R. , Harriss , D. K. and Basak , S. C. 1983 . “ Topological indices based on neighborhood symmetry: chemical and biological applications ” . In Studies in Physical and Theoretical Chemistry , Edited by: King , R. B. 178 – 191 . Amsterdam : Elsevier .
   Google Scholar
• Basak , S. C. , Roy , A. B. and Ghosh , J. J. 1980 . “ Study of the structure-function relationship of pharmacological and toxicological agents using information theory. ” . In Proceedings of the Second International Conference on Mathematical Modelling. , Edited by: Avula , X. J. R. , Bellman , R. , Luke , Y. L. and Rigler , A. K. 851 – 856 . University of Missouri-Rolla .
   Google Scholar
• Basak , S. C. and Magnuson , V. R. 1983 . Molecular topology and narcosis. . Arzneim-Forsch. Drug Research , 33 : 501 – 503 .
   PubMed Web of Science ®Google Scholar
• Leo , A. and Weininger , D. 1984 . CLOGP Version 3.2 User Reference Manual , Claremont, CA : Medicinal Chemistry Project, Pomona College .
   Google Scholar
• Basak , S. C. , Harriss , D. K. and Magnuson , V. R. 1988 . POLLY 2 3: Copyright of the University of Minnesota .
   Google Scholar
• 1988 . “ SAS Institute Inc. ” . In SAS/STAT User's Guide, Release 6.03 Edition , 949 – 965 . Cary, NC : SAS Institute Inc. . Chapter 34
   Google Scholar
• 1988 . “ SAS Institute Inc. ” . In SAS/STAT User's Guide, Release 6.03 Edition , 751 – 771 . Cary, NC : SAS Institute Inc. . Chapter 34
   Google Scholar
• Bonchev , D. , Mekenyan , O. and Trinajstić , N. 1981 . Isomer discrimination by topological information approach. . J. Comput. Chem. , 2 : 127 – 148 .
   Google Scholar
• Balasubramanian , K. and Basak , S. C. 1997 . Characterization of isospectral graphs using graph invariants and derived orthogonal parameters. . J. Chem. Inf. Comput. Sci. , in preparation.
   Google Scholar
• Basak , S. C. , Magnuson , V. R. , Niemi , G. J. , Regal , R. R. and Veith , G. D. 1987 . “ Topological indices: their nature, mutual relatedness and applications ” . In Mathematical Modelling in Science and Technology. , Edited by: Avula , X. J. R. , Leitmann , G. , Mote , C. D. Jr. and Rodin , E. Y. 300 – 305 . Oxford : Pergamon Press .
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1996 . Es . Croat. Chem. Acta , 69 : 1159 – 1173 .
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . Development and application of molecular similarity methods: using nonempirical parameters. . Mathl. Model and Sci. Comput. , in press.
   Google Scholar
• Basak , S. C. and Gute , B. D. 1997 . “ Use of graph-theoretic parameters in predicting inhibition of microsomal p-hydroxylation of aniline by alcohols: a molecular similarity approach, in Proceedings of the 2nd ” . In International Congress on Hazardous Waste: Impact on Human and Ecological Health. , Edited by: Johnson , B. L. , Xintaras , C. and Andrews , J. S. Jr. 492 – 504 . New Jersey : Princeton Scientific Publishing Co., Inc. .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1994 . Molecular similarity and risk assessment: analog selection and property estimation using graph invariants. . SAR QSAR Environ. Res. , 2 : 289 – 307 .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1995 . Molecular similarity and estimation of molecular properties. . J. Chem. Inf. Comput. Sci. , 35 : 366 – 372 .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1995 . Tolerance space and molecular similarity. . SAR QSAR Environ. Res. , 3 : 265 – 277 .
   PubMedGoogle Scholar
• Basak , S. C. , Gute , B. D. and Ghatak , S. 1997 . Prediction of complement-inhibitory activity of benzamidines using topological and geometric parameters. . J. Chem. Inf. Comput. Sci. , submitted.
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1996 . A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient. . J. Chem. Inf. Comput. Sci. , 36 : 1054 – 1060 .
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . 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 .
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . “ The relative effectiveness of topological, geometrical, and quantum chemical parameters in estimating mutagenicity of chemicals ” . In Quantitative Structure-Activity Relationships in Environmental Sciences-VII , Edited by: Chen , F. SETAC Press . in press
   Google Scholar
• Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . Development of a quantitative structure-activity relationship (QSAR) for estimating bioconcentration factor in Pimephales promelas: a hierarchical approach. . In progress.
   Google Scholar