Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/93697
Full metadata record
DC FieldValueLanguage
dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt
dc.identifier.isbnpt
dc.typeArtigo de eventopt
dc.titleCarcinogenic Classification Of Polycyclic Aromatic Hydrocarbons Through Theoretical Descriptorspt
dc.contributor.authorTroche K.S.pt
dc.contributor.authorBraga S.F.pt
dc.contributor.authorColuci V.R.pt
dc.contributor.authorGalvao D.S.pt
unicamp.authorTroche, K.S., Instituto de Física Gleb Wataghin, Unicamp, CP 6165, Campinas, SP, CEP 13081-970, Brazilpt
unicamp.authorBraga, S.F., Instituto de Física Gleb Wataghin, Unicamp, CP 6165, Campinas, SP, CEP 13081-970, Brazilpt
unicamp.authorColuci, V.R., Instituto de Física Gleb Wataghin, Unicamp, CP 6165, Campinas, SP, CEP 13081-970, Brazilpt
unicamp.authorGalvão, D.S., Instituto de Física Gleb Wataghin, Unicamp, CP 6165, Campinas, SP, CEP 13081-970, Brazilpt
dc.description.abstractPolycyclic aromatic hydrocarbons (PAHs) constitute an important family of molecules capable of inducing chemical carcinogenesis. In this work we report a comparative structure-activity relationship (SAR) study for 81 PAHs using different methodologies. The recently developed electronic indices methodology (EIM) with quantum descriptors obtained from different semiempirical methods (AM1, PM3, and PM5) was contrasted against more standard pattern recognition methods (PRMs), principal component analysis (PCA), hierarchical cluster analysis (HCA), Kth nearest neighbor (KNN), soft independent modeling of class analogies (SIMCA), and neural networks (NN). Our results show that PRMs validate the statistical value of electronic parameters derived from EIM analysis and their ability to identify active compounds. EIM outperformed more standard SAR methodologies and does not appear to be significantly Hamiltonian-dependent. © 2005 Wiley Periodicals, Inc.en
dc.relation.ispartofInternational Journal of Quantum Chemistrypt_BR
dc.publisherpt
dc.date.issued2005pt
dc.identifier.citationInternational Journal Of Quantum Chemistry. , v. 103, n. 5, p. 718 - 730, 2005.pt
dc.language.isoenpt
dc.description.volume103pt
dc.description.issuenumber5pt
dc.description.initialpage718pt
dc.description.lastpage730pt
dc.rightsfechadopt
dc.sourceScopuspt
dc.identifier.issn207608pt
dc.identifier.doi10.1002/qua.20529pt
dc.identifier.urlhttp://www.scopus.com/inward/record.url?eid=2-s2.0-20844431988&partnerID=40&md5=30b6330c5a0b4402b26f7c449a7e1b85en
dc.date.available2015-06-26T14:09:04Z
dc.date.available2015-11-26T14:08:51Z-
dc.date.accessioned2015-06-26T14:09:04Z
dc.date.accessioned2015-11-26T14:08:51Z-
dc.description.provenanceMade available in DSpace on 2015-06-26T14:09:04Z (GMT). No. of bitstreams: 1 2-s2.0-20844431988.pdf: 330995 bytes, checksum: 6788762de7e6fe445a6b551d90131ee2 (MD5) Previous issue date: 2005en
dc.description.provenanceMade available in DSpace on 2015-11-26T14:08:51Z (GMT). No. of bitstreams: 2 2-s2.0-20844431988.pdf: 330995 bytes, checksum: 6788762de7e6fe445a6b551d90131ee2 (MD5) 2-s2.0-20844431988.pdf.txt: 43063 bytes, checksum: 7c41a9e93d34281c08077f6445c7ff79 (MD5) Previous issue date: 2005en
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/93697
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/93697-
dc.identifier.idScopus2-s2.0-20844431988pt
dc.description.referenceJeringa, D.M., Sayer, J.M., Thakker, D.R., Yagi, H., Levin, W., Wood, A.W., Conney, A.H., (1980) Carcinogenesis: Fundamental Mechanisms and Environmental Effects, , Pullman, B.pt
dc.description.referenceTs'o, P. O. P.pt
dc.description.referenceGelboin, H., Eds.pt
dc.description.referenceD. Reidel Publishing: Dordrecht, The Netherlandspt
dc.description.referenceGoves, H.A.J., (1990) Practical Applications of Quantitative Structure-activity Relationships (QSAR) in Environmental Chemistry and Toxicology, p. 411. , Karcher, W.pt
dc.description.referenceDevilers, J., Eds.pt
dc.description.referenceKluwer Academic Publishers: Dordrecht, The Netherlandspt
dc.description.referenceHarvey, R.G., Geacintov, N.E., (1988) Ace Chem Res, 21, p. 66pt
dc.description.referencePullman, A., Pullman, B., (1955) Adv Cancer Res, 3, p. 117pt
dc.description.referenceGayoso, J., Kimri, S., (1990) Int J Quantum Chem, 38, p. 461pt
dc.description.referenceGayoso, J., Kimri, S., (1990) Int J Quantum Chem, 38, p. 487pt
dc.description.referenceNordén, U.E., Svante, W., (1978) Acta Chem Scand, B32, p. 602pt
dc.description.referenceVillemin, D., Cherqaoui, D., Mesbah, A., (1994) J Chem Inf Comput Sci, 34, p. 1288pt
dc.description.referenceSong, X.H., Xiao, M., Yu, R.Q., (1994) Comput Chem, 18, p. 391pt
dc.description.referenceBarone, P.M.V.B., Camilo Jr., A., Galvão, D.S., (1996) Phys Rev Lett, 77, p. 1186pt
dc.description.referenceBraga, R.S., Barone, P.M.V.B., Galvão, D.S., (1999) J Mol Struct (Theochem), 464, p. 257pt
dc.description.referenceVendrame, R., Braga, R.S., Takahata, Y., Galvão, D.S., (1999) J Chem Inf Comput Sci, 39, p. 1094pt
dc.description.referenceVendrame, R., Braga, R.S., Takahata, Y., Galvão, D.S., (2001) J Mol Struct (Theochem), 539, p. 253pt
dc.description.referenceColuci, V.R., Vendrame, R., Braga, R.S., Galvão, D.S., (2002) J Chem Inf Comput Sci, 42, p. 1479pt
dc.description.referenceSanto, L.L.E., Galvão, D.S., (1999) J Mol Struct (Theochem), 464, p. 273pt
dc.description.referenceVendrame, R., Coluci, V.R., Braga, R.S., Galvão, D.S., (2002) J Mol Struct (Theochem), 619, p. 195pt
dc.description.referenceBraga, R.S., Vendrame, R., Galvão, D.S., (2000) J Chem Inf Comput Sci, 40, p. 1377pt
dc.description.referenceCyrillo, M., Galvão, D.S., (1999) J Mol Struct (Theochem), 464, p. 267pt
dc.description.referenceBraga, S.F., Galvão, D.S., (2003) J Chem Inf Comput Sci, 43, p. 699pt
dc.description.referenceCavalieri, E.L., Rogan, E.G., Roth, R.W., Saugier, R.K., Hakan, A., (1983) Chem Biol Interact, 47, p. 87pt
dc.description.referenceDewar, M.J.S., Zoebisch, E.G., Healy, E.F., Stewart, J.J.P., (1985) J Am Chem Soc, 107, p. 3902pt
dc.description.referenceStewart, J.J.P., (1989) J Comput Chem, 10, p. 209pt
dc.description.referenceStewart, J.J.P., (1989) J Comput Chem, 10, p. 221pt
dc.description.referenceMOPAC Program, Version 6.0, , http://qcpe.chem.indiana.edu, Quantum Chemistry Program Exchange No. 455pt
dc.description.referenceCyrillo, M., Galvão, D.S., (1999) EPA Newslett, 67 (31), p. 34. , http://www.ifi.unicamp.br/gsonm/chem2pacpt
dc.description.referencehttp:www.CACheSoftware.com, CAChe 5.0, 2000-2001 Fujitsu: JapanBraga, S.F., Galvão, D.S., Barone, P.M.V.B., Dantas, S.O., (2001) J Phys Chem B, 105, p. 8334pt
dc.description.referenceBraga, S.F., Galvão, D.S., (2002) J Mol Graph Model, 21, p. 57pt
dc.description.referenceDa'Vila, L.Y.A., Caldas, M.J., (2002) J Comput Chem, 23, p. 1135pt
dc.description.referenceHihara, T., Okada, Y., Morita, Z., (2003) Dyes Pigments, 59, p. 25pt
dc.description.referencePrzybylski, P., Schroeder, G., Brzezinski, B., Bartl, F., (2003) J Phys Org Chem, 16, p. 289pt
dc.description.referenceLevine, I.N., Quantum Chemistry, 4th Ed., p. 1991. , Prentice-Hall: Englewood Cliffs, NJpt
dc.description.referenceBarone, P.M.V.B., Braga, R.S., Camilo, A., Galvão, D.S., (2000) J Mol Struct (Theochem), 505, p. 55pt
dc.description.referenceNaes, T., Baardseth, P., Helgesen, H., Isakson, T., (1996) Meat Sci, 43, pp. s135pt
dc.description.referenceHagan, M.T., Demuth, H.B., Beale, M., (1996) Neural Network Design, , PWS Publishing: Bostonpt
dc.description.referenceIchikawa, H., PSDD: Perceptron-type Neural Network Simulator, QCPE, 614. , Indiana University Press: Bloomington, INpt
dc.description.referenceAoyama, T., Suzuki, Y., Ichikawa, H., (1990) J Med Chem, 33, p. 2583pt
dc.description.referenceBeebe, K.R., Pell, R.J., Seasholtz, M.B., (1998) Chemometrics a Practical Guide, , John Wiley & Sons: New York;pt
dc.description.referenceFerreira, M.M.C., (2002) J Braz Chem Soc, 13, p. 742. , and references thereinpt
dc.description.referenceMassart, D.L., Vandeginste, B.G.M., Deming, S.N., Michotte, Y., Kaufman, L., Chemometrics: A Textbook, 2, p. 369. , Elsevier: Amsterdampt
dc.description.referencePirouette, (1996) Multivariate Data Analysis for IBM-PC System, Version 2.0, , Infometrix: Seattle, WApt
dc.description.referenceCoulson, C.A., (1953) Adv Cancer Res, , 1 and references thereinpt
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File Description SizeFormat 
2-s2.0-20844431988.pdf323.24 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.