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Volumn 15, Issue 4, 2011, Pages 901-909

QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors

Author keywords

Agrochemical fungicides; Fragments; Linear discriminant analysis; Molecular descriptors; Resistance risk

Indexed keywords

AGRICULTURAL CHEMICAL; FUNGICIDE;

EID: 84855215744     PISSN: 13811991     EISSN: 1573501X     Source Type: Journal    
DOI: 10.1007/s11030-011-9320-7     Document Type: Article
Times cited : (45)

References (38)
  • 2
    • 0003680413 scopus 로고    scopus 로고
    • Fungicide resistance in crop pathogens: How can it be managed?
    • second revised edn. Fungicide Resistance Action Committee, CROPLIFE INTERNATIONAL, Brussels Accessed on 2 Jan 2011
    • BrentKJ, HollomonDW(2007) Fungicide resistance in crop pathogens: how can it be managed? FRAC Monograph No. 1, second revised edn. Fungicide Resistance Action Committee, CROPLIFE INTERNATIONAL, Brussels. Available at: http://www.frac.info/frac/publication/publication.htm. Accessed on 2 Jan 2011
    • (2007) FRAC Monograph No. 1
    • Brent, K.J.1    Hollomon, D.W.2
  • 3
    • 72249097986 scopus 로고    scopus 로고
    • Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles
    • doi:10.1002/ps.1837
    • Li M, LiuCL, Li L,Yang H, Li ZN,Zhang H, LiZM (2009) Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles. Pest Manag Sci 66:107-112. doi:10.1002/ps.1837
    • (2009) Pest Manag Sci , vol.66 , pp. 107-112
    • Li, M.1    Liu, C.L.2    Li, L.3    Yang, H.4    Li, Z.N.5    Zhang, H.6    Li, Z.M.7
  • 5
    • 43049126551 scopus 로고    scopus 로고
    • Modelling the inhibition activity on carbonic anhydrase i of some substituted thiadiazoleand thiadiazoline-disulfonamides: Integration of structure information
    • doi:10.1016/S1570-7946(07)80185-4
    • Bolboacǎ SD, Jäntschi L (2007) Modelling the inhibition activity on carbonic anhydrase I of some substituted thiadiazoleand thiadiazoline-disulfonamides: integration of structure information. Comput Aided Chem Eng 24:965-970. doi:10.1016/S1570-7946(07)80185-4
    • (2007) Comput Aided Chem Eng , vol.24 , pp. 965-970
    • Bolboacǎ, S.D.1    Jäntschi, L.2
  • 6
    • 0037309223 scopus 로고    scopus 로고
    • Mode of action and pesticidal activity of the natural product dunnione and of some analogues
    • DOI 10.1002/ps.632
    • Khambay BP, Batty D, Jewess PJ, Bateman GL, Hollomon DW (2003) Mode of action and pesticidal activity of the natural product dunnione and of some analogues. Pest Manag Sci 59: 174-182. doi:10.1002/ps.632 (Pubitemid 36152156)
    • (2003) Pest Management Science , vol.59 , Issue.2 , pp. 174-182
    • Khambay, B.P.S.1    Batty, D.2    Jewess, P.J.3    Bateman, G.L.4    Hollomon, D.W.5
  • 7
    • 57849090595 scopus 로고    scopus 로고
    • Prediction of fungicidal activities of rice blast disease based on least-squares support vector machines and project pursuit regression
    • doi:10.1021/jf8022194
    • Du H, Wang J, Hu Z, Yao X, Zhang X (2008) Prediction of fungicidal activities of rice blast disease based on least-squares support vector machines and project pursuit regression. JAgric Food Chem 56:10785-10792. doi:10.1021/jf8022194
    • (2008) JAgric Food Chem , vol.56 , pp. 10785-10792
    • Du, H.1    Wang, J.2    Hu, Z.3    Yao, X.4    Zhang, X.5
  • 9
    • 0034038110 scopus 로고    scopus 로고
    • A novel approach for the virtual screening and rational design of anticancer compounds
    • DOI 10.1021/jm991172d
    • Estrada E, Uriarte E, Montero A, TeijeiraM, Santana L, De Clercq E (2000) A novel approach for the virtual screening and rational design of anticancer compounds. J Med Chem 43:1975-1985. doi:10.1021/jm991172d (Pubitemid 30340937)
    • (2000) Journal of Medicinal Chemistry , vol.43 , Issue.10 , pp. 1975-1985
    • Estrada, E.1    Uriarte, E.2    Montero, A.3    Teijeira, M.4    Santana, L.5    De Clercq, E.6
  • 10
    • 0032200893 scopus 로고    scopus 로고
    • Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach
    • Estrada E, Pena A, Garcia-Domenech R (1998) Designing sedative/ hypnotic compounds from a novel substructural graph-theoretical approach. J Comput Aided Mol Des 12:583-595. doi:10. 1023/A:1008048003720 (Pubitemid 128512194)
    • (1998) Journal of Computer-Aided Molecular Design , vol.12 , Issue.6 , pp. 583-595
    • Estrada, E.1    Pena, A.2    Garcia-Domenech, R.3
  • 11
    • 0000486708 scopus 로고
    • Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases
    • doi:10.1002/jcc.540140903
    • Viswanadhan VN, Reddy MR, Bacquet RJ, Erion MD (1993) Assessment of methods used for predicting lipophilicity: application to nucleosides and nucleoside bases. J Comput Chem 14:1019-1026. doi:10.1002/jcc.540140903
    • (1993) J Comput Chem , vol.14 , pp. 1019-1026
    • Viswanadhan, V.N.1    Reddy, M.R.2    Bacquet, R.J.3    Erion, M.D.4
  • 13
    • 0032823014 scopus 로고    scopus 로고
    • Modeling chromatographic parameters by a novel graph theoretical sub-structural approach
    • DOI 10.1016/S0021-9673(99)00808-0, PII S0021967399008080
    • Estrada E, Gutierrez Y (1999) Modeling chromatographic parameters by a novel graph theoretical sub-structural approach. J Chromatogr A 858:187-199. doi:10.1016/S0021-9673(99)00808-0 (Pubitemid 29450472)
    • (1999) Journal of Chromatography A , vol.858 , Issue.2 , pp. 187-199
    • Estrada, E.1    Gutierrez, Y.2
  • 14
    • 0001706143 scopus 로고    scopus 로고
    • Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach
    • doi:10.1021/ci000041e
    • Estrada E, Gutierrez Y, Gonzalez H (2000) Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach. J Chem Inf Comput Sci 40:1386-1399. doi:10.1021/ci000041e
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1386-1399
    • Estrada, E.1    Gutierrez, Y.2    Gonzalez, H.3
  • 15
    • 0001649513 scopus 로고    scopus 로고
    • A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs
    • doi:10.1016/S0097-8485(99)00060-1
    • Estrada E (2000) A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs. Comput Chem 24:193-201. doi:10.1016/S0097-8485(99)00060-1
    • (2000) Comput Chem , vol.24 , pp. 193-201
    • Estrada, E.1
  • 16
    • 0035225894 scopus 로고    scopus 로고
    • Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis
    • doi:10.1080/10629360108032919
    • Estrada E, Uriarte E (2001) Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ Res 12:309-324. doi:10.1080/10629360108032919
    • (2001) SAR QSAR Environ Res , vol.12 , pp. 309-324
    • Estrada, E.1    Uriarte, E.2
  • 17
    • 0041402848 scopus 로고    scopus 로고
    • Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin
    • DOI 10.1080/1062936031000073162
    • Estrada E, Uriarte E, Gutierrez Y, Gonzalez H (2003) Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin. SAR QSAR Environ Res 14:145-163. doi:10.1080/1062936031000073162 (Pubitemid 37284033)
    • (2003) SAR and QSAR in Environmental Research , vol.14 , Issue.2 , pp. 145-163
    • Estrada, E.1    Uriarte, E.2    Gutierrez, Y.3    Gonzalez, H.4
  • 18
    • 34248554406 scopus 로고    scopus 로고
    • Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds
    • DOI 10.1016/j.taap.2007.02.021, PII S0041008X07000865
    • Helguera AM, Gonzalez MP, Cordeiro MNDS, Perez MA (2007) Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds. Toxicol Appl Pharmacol 221:189-202. doi:10.1016/j.taap.2007. 02.021 (Pubitemid 46764800)
    • (2007) Toxicology and Applied Pharmacology , vol.221 , Issue.2 , pp. 189-202
    • Helguera, A.M.1    Gonzalez, M.P.D.S.2    Cordeiro, M.N.3    Perez, M.A.C.4
  • 19
    • 41849138975 scopus 로고    scopus 로고
    • Quantitative structure-carcinogenicity relationship for detecting structural alerts in nitroso compounds: Species, rat; sex, female; route of administration, gavage
    • DOI 10.1021/tx700336n
    • Morales Helguera A, PerezGonzalez M, Cordeiro MNDS, Cabrera Perez MA (2008) Quantitative structure-carcinogenicity relationship for detecting structural alerts in nitroso compounds: species, rat; sex, female; route of administration, gavage. Chem Res Toxicol 21:633-642. doi:10.1021/tx700336n (Pubitemid 351498039)
    • (2008) Chemical Research in Toxicology , vol.21 , Issue.3 , pp. 633-642
    • Helguera, A.M.1    Gonzalez, M.P.2    Cordeiro, M.N.D.S.3    Perez, M.A.C.4
  • 20
    • 77953579952 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship modeling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach
    • doi:10.1080/10629361003773930
    • Helguera AM, Perez-Machado G, Cordeiro MNDS, Combes RD (2010) Quantitative structure-activity relationship modeling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach. SAR QSAR Environ Res 21:277-304. doi:10.1080/10629361003773930
    • (2010) SAR QSAR Environ Res , vol.21 , pp. 277-304
    • Helguera, A.M.1    Perez-Machado, G.2    Mnds, C.3    Combes, R.D.4
  • 21
    • 0033730007 scopus 로고    scopus 로고
    • Silico studies for the rational discovery of anticonvulsant compounds
    • doi:10.1016/S0968-0896(00)00204-2
    • Estrada E, PeñaA (2000) In silico studies for the rational discovery of anticonvulsant compounds. Bioorg Med Chem 8:2755-2770. doi:10.1016/S0968-0896(00)00204-2
    • (2000) Bioorg Med Chem , vol.8 , pp. 2755-2770
    • Estrada, E.1    Peña, A.2
  • 22
    • 3543075102 scopus 로고    scopus 로고
    • Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation
    • DOI 10.1023/B:MODI.0000006804.97390.40
    • Estrada E, Quincoces JA, Patlewicz G (2004) Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation. Mol Divers 8:21-33. doi:10.1023/B:MODI.0000006804. 97390.40 (Pubitemid 39023953)
    • (2004) Molecular Diversity , vol.8 , Issue.1 , pp. 21-33
    • Estrada, E.1    Quincoces, J.A.2    Patlewicz, G.3
  • 23
    • 70349904699 scopus 로고    scopus 로고
    • Design of novel antituberculosis compounds using graph-theoretical and substructural approaches
    • doi:10.1007/s11030-009-9129-9
    • Speck-Planche A, Scotti MT, García-López A, Emerenciano VP, Molina-Pérez E, Uriarte E (2009) Design of novel antituberculosis compounds using graph-theoretical and substructural approaches. Mol Divers 13:445-458. doi:10.1007/s11030-009-9129-9
    • (2009) Mol Divers , vol.13 , pp. 445-458
    • Speck-Planche, A.1    Scotti, M.T.2    García-López, A.3    Emerenciano, V.P.4    Molina-Pérez, E.5    Uriarte, E.6
  • 25
    • 0000068058 scopus 로고    scopus 로고
    • Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications to the prediction of physical properties of alkanes
    • Estrada E (1996) Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications for the prediction of physical properties of alkanes. J Chem Inf Comput Sci 36:844-849. doi:10.1021/ci950187r (Pubitemid 126581737)
    • (1996) Journal of Chemical Information and Computer Sciences , vol.36 , Issue.4 , pp. 844-849
    • Estrada, E.1
  • 26
    • 0000125522 scopus 로고    scopus 로고
    • Spectral moments of the edge-adjacency matrix of molecular graphs. 2. Molecules containing heteroatoms and QSAR applications
    • Estrada E (1997) Spectralmoments of the edge adjacency matrix in molecular graphs. 2. Molecules containing heteroatoms and QSAR applications. J Chem Inf Comput Sci 37:320-328. doi:10.1021/ci960113v (Pubitemid 127603533)
    • (1997) Journal of Chemical Information and Computer Sciences , vol.37 , Issue.2 , pp. 320-328
    • Estrada, E.1
  • 27
    • 0002519128 scopus 로고    scopus 로고
    • Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles
    • Estrada E (1998) Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles. J Chem Inf Comput Sci 38:23-27. doi:10.1021/ci970030u (Pubitemid 128565318)
    • (1998) Journal of Chemical Information and Computer Sciences , vol.38 , Issue.1 , pp. 23-27
    • Estrada, E.1
  • 28
    • 0642315439 scopus 로고    scopus 로고
    • TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides
    • doi:10.1021/ci034039+
    • Perez Gonzalez M, Gonzalez Diaz H, Molina Ruiz R, Cabrera MA, Ramos de Armas R (2003) TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides. J Chem Inf Comput Sci 43:1192-1199. doi:10.1021/ci034039+
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1192-1199
    • Perez Gonzalez, M.1    Gonzalez Diaz, H.2    Molina Ruiz, R.3    Cabrera, M.A.4    Ramos De Armas, R.5
  • 29
    • 0035412779 scopus 로고    scopus 로고
    • Can 3D structural parameters be predicted from 2D (topological) molecular descriptors
    • doi:10.1021/ci000170v
    • Estrada E, Molina E, Perdomo-Lopez I (2001) Can 3D structural parameters be predicted from 2D (topological) molecular descriptors. J Chem Inf Comput Sci 41:1015-1021. doi:10.1021/ci000170v
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1015-1021
    • Estrada, E.1    Molina, E.2    Perdomo-Lopez, I.3
  • 30
    • 33846994306 scopus 로고
    • Copyright ©. Compendium of Pesticide Common Names. Classified List of Pesticides, Accessed on 2 Jan 2011
    • Wood A (Copyright © 1995-2010) Compendium of Pesticide Common Names. Classified List of Pesticides. Compendium of Pesticide Common Names. Classified List of Pesticides. Available at: http://www.alanwood.net/pesticides/class- pesticides.html. Accessed on 2 Jan 2011
    • (1995) Compendium of Pesticide Common Names. Classified List of Pesticides
    • Wood, A.1
  • 31
    • 77955998467 scopus 로고    scopus 로고
    • FRAC Code List, 2010, CROPLIFE INTERNATIONAL. FRAC edn. Accessed on 2 Jan 2011
    • FRAC Code List 2010 (2010) Fungicide Resistance Action Committee, CROPLIFE INTERNATIONAL. FRAC edn. Available at:http://www.frac.info/frac/ publication/publication.htm. Accessed on 2 Jan 2011
    • (2010) Fungicide Resistance Action Committee
  • 32
    • 0042093870 scopus 로고    scopus 로고
    • The Merck index, an encyclopedia of chemicals drugs, and biologicals
    • Estrada E, Gutiérrez Y 2002-2004) MODESLAB 1.5
    • O'Neill MJ, Heckelman PE, Koch CB, Roman KJ (2006) The Merck index, an encyclopedia of chemicals drugs, and biologicals. Merck & Co Inc., Whitehouse Station 33. Estrada E, Gutiérrez Y (2002-2004) MODESLAB 1.5. Available at: www.modeslab.com
    • (2006) Merck & Co Inc., Whitehouse Station , vol.33
    • O'neill, M.J.1    Heckelman, P.E.2    Koch, C.B.3    Roman, K.J.4
  • 33
    • 77649235082 scopus 로고    scopus 로고
    • Multitarget spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
    • doi:10.1016/j.bmc.2010.01.068
    • Prado-Prado FJ, Garcia-Mera X, Gonzalez-Diaz H (2010) Multitarget spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg Med Chem 18:2225-2231. doi:10.1016/j.bmc.2010.01.068
    • (2010) Bioorg Med Chem , vol.18 , pp. 2225-2231
    • Prado-Prado, F.J.1    Garcia-Mera, X.2    Gonzalez-Diaz, H.3
  • 34
    • 77957960396 scopus 로고    scopus 로고
    • Ligand-based computer-aided discovery of tyrosinase inhibitors Applications of the TOMOCOMDCARDDmethod to the elucidation of newcompounds
    • Marrero-Ponce Y, Casanola-Martin GM, Khan MT, Torrens F, Rescigno A, Abad C (2010) Ligand-based computer-aided discovery of tyrosinase inhibitors Applications of the TOMOCOMDCARDDmethod to the elucidation of newcompounds. Curr Pharm Des 16:2601-2624
    • (2010) Curr Pharm des , vol.16 , pp. 2601-2624
    • Marrero-Ponce, Y.1    Casanola-Martin, G.M.2    Khan, M.T.3    Torrens, F.4    Rescigno, A.5    Abad, C.6
  • 35
    • 70349895744 scopus 로고    scopus 로고
    • Prediction of enzyme classes from 3D structure: A general model and examples of experimental-theoretic scoring of peptide mass fingerprints of Leishmania proteins
    • doi:10.1021/pr9003163
    • Concu R, Dea-Ayuela MA, Perez-Montoto LG, Bolas-Fernandez F, Prado-Prado FJ, Podda G, Uriarte E, Ubeira FM, Gonzalez- Diaz H (2009) Prediction of enzyme classes from 3D structure: a general model and examples of experimental- theoretic scoring of peptide mass fingerprints of Leishmania proteins. J Proteome Res 8:4372-4382. doi:10.1021/pr9003163
    • (2009) J Proteome Res , vol.8 , pp. 4372-4382
    • Concu, R.1    Dea-Ayuela, M.A.2    Perez-Montoto, L.G.3    Bolas-Fernandez, F.4    Prado-Prado, F.J.5    Podda, G.6    Uriarte, E.7    Ubeira, F.M.8    Gonzalez- Diaz, H.9


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