45
Views
16
CrossRef citations to date
0
Altmetric
Original Articles

Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds

, , , , , , & show all
Pages 237-254 | Received 17 Jun 2000, Accepted 15 Sep 2000, Published online: 27 Oct 2006

References

  • Gordon , E. M. , Barrett , R. W. , Dower , W. J. , Fodor , S. P. A. and Gallop , M. A. 1994 . Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions . J. Med. Chem. , 37 : 1385 – 1401 .
  • de Julián-Ortiz , J. V. , Gálvez , J. , Muñoz-Collado , C. , García-Domenech , R. and Gimeno-Cardona , C. 1999 . Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds . J. Med. Chem. , 42 : 3308 – 3314 .
  • Kier , L. B. and Hall , L. H. 1986 . Molecular Connectivity in Structure-Activity Analysis , 225 England : Research Studies Press. Letchworth .
  • Garca-Domenech , R. , Villanueva , A. , Gálvez , J. and Gozalbes , R. 1999 . Application de la topologie moléculaire á la prédiction de la viscosité liquide des composés organiques . J. Chim. Phys. , 96 : 1172 – 1185 .
  • de Julián-Ortiz , J. V. , de Gregorio Alapont , C. , Ríos-Santamarina , I. , García-Domenech , R. and Gálvez , J. 1998 . Prediction of properties of chiral compounds by molecular topology . J. Mol. Graphics Mod. , 16 : 14 – 18 .
  • Basak , S. C. , Grunwald , G. D. and Niemi , G. J. 1997 . “ Use of graph-theoretic and geometrical molecular descriptors in structure-activity relationships. ” . In Chemical Topology to Three-dimensional Geometry , Edited by: Balaban , A. T. 73 – 116 . New York : Plenum Press .
  • Ivanciuc , O. , Ivanciuc , T. and Balaban , A. T. 1998 . Quantitative structure-property relationship study of normal boiling points for halogen/oxigen-/sulfur- containing organic compound using the CODESSA Program . Tetrahedron , 54 : 9129 – 9142 .
  • Pogliani , L. 1997 . Modeling entalphy and hydration properties of inorganic compounds . Croatica Chemica Acta , 3 : 803 – 817 .
  • García-Doménech , R. , de Gregorio Alapont , C. , de Julián-Ortiz , J. V. , Gálvez , J. and Popa , L. 1997 . Molecular connectivity to find beta-blockers with low toxicity . Bioorg. Med. Chem. Lett. , 7 : 567 – 572 .
  • Randic' , M. 1997 . On characterization of chemical structure . J. Chem. Inf. Comput. Sci. , 37 : 672 – 686 .
  • Gálvez , J. , García-Domenech , R. , de Julián-Ortiz , J. V. and Soler , R. 1995 . Topological approach to drug design . J. Chem. Inf. Comput. Sci. , 35 : 272 – 284 .
  • Ríos-Santamarina , I. , García-Domenech , R. , Gálvez , J. , Cortijo , J. , Santamaría , P. and Morcillo , E. 1998 . New bronchodilators selected by molecular topology . Bioorg. Med. Chem. Lett. , 8 : 477 – 482 .
  • Estrada , E. , Pena , P. and García-Domenech , R. 1998 . Designing sedative hypnotic compounds from a novel substructural graph-theoretical approach. . J. Comput. Aid. Mol. Des. , 12 ( 6 ) : 583 – 595 .
  • García-Domenech , R. , Gracía-March , F. J. , Soler , R. , Gálvez , J. , Antón-Fos. , G. M. and de Julián-Ortiz , J. V. 1996 . New analgesic designed by molecular topology . Quant. Struct.-Act. Reat. , 15 : 201 – 207 .
  • 1994 . : PB95 – 109761 . Seventh animal report on carcinogens.
  • Ewald , A. G. 1996 . “ Manual de terapéutica médica (Manual Washington) ” . Edited by: Masson-Little , Brown and Barcelona . 735
  • Banque de Donnés Automatisée sur le Medicaments. Paris. . BIAM , www2.biam2.org/
  • Kier , L. B. , Murray. , W. J. , Randic' , M. and Hall , L. H. 1976 . Molecular connectivity V: Connectivity series concept applied to density . J. Pharm. Sci. , 65 : 1226 – 1230 .
  • Gálvez , J. , García-Domenech , R. , Salabert , M. T. and Soler , R. 1994 . Charges indices. New topological descriptors . J. Chem. Inf. Comput. Sci. , 34 : 520 – 525 .
  • Shannon , C. E. 1948 . A mathematical theory of communication . Bell. Syst. Tech. J. , 27 : 379 – 423 .
  • Kier , L. B. and Hall , L. H. 1990 . An electrotopological-state index for atoms in molecules . Pharm. Res. , 7 : 801 – 807 .
  • Hall , L. H. “ Molconn-Z (molconn software verison 3.0) Eastern Nazaree College ” . Massachusetts, , USA. : Quincy .
  • “ Desmol 11. Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular. Dept. Química Física, Facultad de Farmacia ” . Universitat de Valencia .
  • Dixon , W. J. 1982 . Manual BMD: Biomedical Computer Programs , Los Angeles : University of California Press .
  • Gálvez , J. , García-Domenech , R. , de Gregorio Alapont , C. , de Julián-Ortiz , J. V. and Popa , L. 1996 . Pharmacological distribution diagrams: A tool for de novo drug design . J. Mol. Graph. , 14 : 272 – 276 .
  • Gozalbes , R. , Gálvez , J. , García-Domenech , R. and Derouin , F. 1999 . Molecular search of new active drugs against . Toxoplasma gondii. SAR QSAR. Environ. Res. , 10 : 47 – 60 .
  • Pastor , L. , García-Domenech , R. , de Gregorio Alapont , C. and Gálvez , J. 1998 . New antifungal drugs designed by molecular connectivity . Bioorg. Med. Chem. Lett. , 8 : 2577 – 2582 .
  • Budaravi , S. , ed. 1996 . 12th edn. Rahway NJ. : Merck . The Merk Index
  • West , R. W. , Sheldon , W. G. , Gayler , D. W. , Allen , R. R. and Kadlubar , F. F. 1994 . Study of sodium saccharin co-carcinogenicity in the rat . Food Chem. Toxicol. , 32 : 207 – 213 .
  • Santella , R. M. , Yang , X. Y. , Hsieh , L. L. and Young , T. L. 1990 . Inmunologic methods for the detection of carcinogen adducts in humans . Prog. Clin. Biol. Res. , 340c : 247 – 257 .
  • Ferebee , S. H. and Comstock , G. W. 1967 . Isoniazid how much a carcinogen? . Lancet , 8 : 785 – 786 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.