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Volumn 8, Issue 4, 2004, Pages 401-412

QSAR study using topological indices for inhibition of carbonic anhydrase II by sulfanilamides and Schiff bases

Author keywords

carbonic anhydrase inhibitors; Molecular descriptors; QSAR; Schiff bases; Sulphonamides

Indexed keywords

BENZENESULFONAMIDE DERIVATIVE; CARBONATE DEHYDRATASE INHIBITOR; SCHIFF BASE; SULFANILAMIDE DERIVATIVE;

EID: 8544273215     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:MODI.0000047516.97952.f4     Document Type: Article
Times cited : (41)

References (60)
  • 1
    • 0021988089 scopus 로고
    • A quantitative structure-activity relationship and molecular graphics study of carbonic anhydrase inhibitors
    • Mansch, C., McClarin, J., Klein, J. and Langridge, R., A quantitative structure-activity relationship and molecular graphics study of carbonic anhydrase inhibitors, Mol. Pharmacol. 27 (1985) 493-498.
    • (1985) Mol. Pharmacol. , vol.27 , pp. 493-498
    • Mansch, C.1    McClarin, J.2    Klein, J.3    Langridge, R.4
  • 2
    • 84983945982 scopus 로고
    • Effect of molecular size on carbonic anhydrase inhibition by sulfonamides
    • Kumar, K., Bindal, M.C., Singh, P. and Gupta, S.P., Effect of molecular size on carbonic anhydrase inhibition by sulfonamides, Int. J. Quant. Chem. 20 (1981) 123-129.
    • (1981) Int. J. Quant. Chem. , vol.20 , pp. 123-129
    • Kumar, K.1    Bindal, M.C.2    Singh, P.3    Gupta, S.P.4
  • 3
    • 0029047482 scopus 로고
    • Carbonic anhydrase inhibitors, Part 24. A quantitative structure-activity relationship study of positively charged sulfonamide inhibitors
    • Supuran, C.T. and Clare, B.W., Carbonic anhydrase inhibitors, Part 24. A quantitative structure-activity relationship study of positively charged sulfonamide inhibitors, Eur. J. Med. Chem. 30 (1995) 687-696; Carbonic anhydrase inhibitors, Part 47. Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase, ibid. 33 (1998) 489; Carbonic anhydrase inhibitors, Part 57. Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiodiazoline disulfonamides with carbonic anhydrase inhibitory properties, ibid. 34 (1999) 41-50.
    • (1995) Eur. J. Med. Chem. , vol.30 , pp. 687-696
    • Supuran, C.T.1    Clare, B.W.2
  • 4
    • 0032096312 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors, Part 47. Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase
    • Supuran, C.T. and Clare, B.W., Carbonic anhydrase inhibitors, Part 24. A quantitative structure-activity relationship study of positively charged sulfonamide inhibitors, Eur. J. Med. Chem. 30 (1995) 687-696; Carbonic anhydrase inhibitors, Part 47. Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase, ibid. 33 (1998) 489; Carbonic anhydrase inhibitors, Part 57. Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiodiazoline disulfonamides with carbonic anhydrase inhibitory properties, ibid. 34 (1999) 41-50.
    • (1998) Eur. J. Med. Chem. , vol.33 , pp. 489
  • 5
    • 0032743887 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors, Part 57. Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiodiazoline disulfonamides with carbonic anhydrase inhibitory properties
    • Supuran, C.T. and Clare, B.W., Carbonic anhydrase inhibitors, Part 24. A quantitative structure-activity relationship study of positively charged sulfonamide inhibitors, Eur. J. Med. Chem. 30 (1995) 687-696; Carbonic anhydrase inhibitors, Part 47. Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase, ibid. 33 (1998) 489; Carbonic anhydrase inhibitors, Part 57. Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiodiazoline disulfonamides with carbonic anhydrase inhibitory properties, ibid. 34 (1999) 41-50.
    • (1999) Eur. J. Med. Chem. , vol.34 , pp. 41-50
  • 6
    • 0030947248 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors, Part 41. Quantitative structure-activity correlations involving kinetic rate constants of 20 sulfonamide inhibitors from a non-congeneric series
    • Clare, B.W. and Supuran, C.T., Carbonic anhydrase inhibitors, Part 41. Quantitative structure-activity correlations involving kinetic rate constants of 20 sulfonamide inhibitors from a non-congeneric series, Eur. J. Med. Chem. 32 (1997) 311-319; Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides, ibid., 34 (1999) 463-474.
    • (1997) Eur. J. Med. Chem. , vol.32 , pp. 311-319
    • Clare, B.W.1    Supuran, C.T.2
  • 7
    • 0032710065 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides
    • Clare, B.W. and Supuran, C.T., Carbonic anhydrase inhibitors, Part 41. Quantitative structure-activity correlations involving kinetic rate constants of 20 sulfonamide inhibitors from a non-congeneric series, Eur. J. Med. Chem. 32 (1997) 311-319; Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides, ibid., 34 (1999) 463-474.
    • (1999) Eur. J. Med. Chem. , vol.34 , pp. 463-474
  • 8
    • 0032732207 scopus 로고    scopus 로고
    • QSAR studies on sulfanilamide Schiff's base inhibitors of carbonic anhydrase
    • Saxena, A. and Khadikar, P.V., QSAR studies on sulfanilamide Schiff's base inhibitors of carbonic anhydrase, Acta Pharm. 49 (1999) 171-179.
    • (1999) Acta Pharm. , vol.49 , pp. 171-179
    • Saxena, A.1    Khadikar, P.V.2
  • 10
    • 0036315185 scopus 로고    scopus 로고
    • QSAR studies on carbonic anhydrase inhibitors: A case of ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides
    • Agrawal, V.K., Sharma, R. and Khadikar, P.V., QSAR studies on carbonic anhydrase inhibitors: A case of ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides, Bioorg. Med. Chem. 10 (2002) 2993-2999.
    • (2002) Bioorg. Med. Chem. , vol.10 , pp. 2993-2999
    • Agrawal, V.K.1    Sharma, R.2    Khadikar, P.V.3
  • 11
    • 0038297410 scopus 로고    scopus 로고
    • Estimation of antitumor activity of sulphonimidamide analogs of oncolytic sulphonylureas
    • Saxena, A., Agrawal, V. K. and Khadikar, P. V., Estimation of antitumor activity of sulphonimidamide analogs of oncolytic sulphonylureas, Oxid. Commun. 26 (2003) 9-13.
    • (2003) Oxid. Commun. , vol.26 , pp. 9-13
    • Saxena, A.1    Agrawal, V.K.2    Khadikar, P.V.3
  • 12
    • 0037330940 scopus 로고    scopus 로고
    • Modelling of carbonic anhydrase inhibitory activity of sulfonamides using molecular negentropy
    • Agrawal, V.K. and Khadikar, P.V., Modelling of carbonic anhydrase inhibitory activity of sulfonamides using molecular negentropy, Bioorg. Med. Chem. Lett. 13 (2003) 447-453.
    • (2003) Bioorg. Med. Chem. Lett. , vol.13 , pp. 447-453
    • Agrawal, V.K.1    Khadikar, P.V.2
  • 13
    • 0344851574 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship study on sulfanilamide Schiff's bases: Carbonic anhydrase (CA) inhibitors
    • Agrawal, V.K., Srivastava, S., Khadikar, P.V. and Supuran, C., Quantitative structure-activity relationship study on sulfanilamide Schiff's bases: Carbonic anhydrase (CA) inhibitors, Bioorg. Med. Chem. 11 (2003) 5353-5362.
    • (2003) Bioorg. Med. Chem. , vol.11 , pp. 5353-5362
    • Agrawal, V.K.1    Srivastava, S.2    Khadikar, P.V.3    Supuran, C.4
  • 14
    • 0842348342 scopus 로고    scopus 로고
    • QSAR Study on benzenesulphonamide carbonic anhydrase inhibitors: Topological approach using Balaban index
    • Thakur, A., Thakur, M., Khadikar, P.V., Supuran, C. and Sudele, P., QSAR Study on benzenesulphonamide carbonic anhydrase inhibitors: Topological approach using Balaban index, Bioorg. Med. Chem. 13 (2004) 789-793.
    • (2004) Bioorg. Med. Chem. , vol.13 , pp. 789-793
    • Thakur, A.1    Thakur, M.2    Khadikar, P.V.3    Supuran, C.4    Sudele, P.5
  • 15
    • 0026039707 scopus 로고
    • Topically active carbonic anhydrase inhibitors. Part 4. [(Hydroxyalkyl)sulfonyl]-benzene and [(hydroxyalkyl)sulfonyl] thiophenesulfonamides
    • Shepard, K.L., Graham, S.L., Hudcosky, R.J. et al., Topically active carbonic anhydrase inhibitors. Part 4. [(Hydroxyalkyl)sulfonyl]-benzene and [(hydroxyalkyl)sulfonyl]thiophenesulfonamides, J. Med. Chem. 34 (1991) 3098-3105.
    • (1991) J. Med. Chem. , vol.34 , pp. 3098-3105
    • Shepard, K.L.1    Graham, S.L.2    Hudcosky, R.J.3
  • 16
    • 8544274635 scopus 로고
    • QSAR in design of bioactive compounds
    • Gupta, S.P., QSAR in design of bioactive compounds, J. Sci. Ind. Res. India, 50, (1991) 301-310.
    • (1991) J. Sci. Ind. Res. India , vol.50 , pp. 301-310
    • Gupta, S.P.1
  • 17
    • 0000238901 scopus 로고
    • QSAR studies on enzyme inhibitors
    • Gupta, S.P., QSAR studies on enzyme inhibitors, Chem. Rev. 87 (1987) 1183-1253.
    • (1987) Chem. Rev. , vol.87 , pp. 1183-1253
    • Gupta, S.P.1
  • 18
    • 0024513491 scopus 로고
    • Inhibition of carbonic anhydrase by substituted benzenesulfonamides - A reinvestigation by QSAR and molecular graphics analysis
    • Carotti, A., Raguseo, C., Campagna, F. et al., Inhibition of carbonic anhydrase by substituted benzenesulfonamides - a reinvestigation by QSAR and molecular graphics analysis, Quant. Str.-Act. Rel. 8 (1989) 1-10.
    • (1989) Quant. Str.-Act. Rel. , vol.8 , pp. 1-10
    • Carotti, A.1    Raguseo, C.2    Campagna, F.3
  • 19
    • 0024553083 scopus 로고
    • The binding of benzenesntfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure activity relationships
    • Menziani, M.C., Debenedetti, P.G., Gago, F. and Richards, W.G., The binding of benzenesntfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure activity relationships, J. Med. Chem. 32 (1989) 951-956.
    • (1989) J. Med. Chem. , vol.32 , pp. 951-956
    • Menziani, M.C.1    Debenedetti, P.G.2    Gago, F.3    Richards, W.G.4
  • 20
    • 0021953413 scopus 로고
    • A quantum chemical QSAR study of carbonic anhydrase inhibition by sulfonamides. Sulfonamide carbonic anhydrase inhibitors. Quantum chemical QSAR
    • Debenedetti, P.G., Menziani, M.C. and Frassineti, C., A quantum chemical QSAR study of carbonic anhydrase inhibition by sulfonamides. Sulfonamide carbonic anhydrase inhibitors. Quantum chemical QSAR, Quant. Str.-Act. Rel. 4 (1985) 23-28.
    • (1985) Quant. Str.-Act. Rel. , vol.4 , pp. 23-28
    • Debenedetti, P.G.1    Menziani, M.C.2    Frassineti, C.3
  • 21
    • 0037320183 scopus 로고    scopus 로고
    • A comparative QSAR study on carbonic anhydrase inhibition by sulfonylated amino acid hydroxamates
    • Gupta, S.P., Maheswaran, V., Pande, V. and Kumar, D., A comparative QSAR study on carbonic anhydrase inhibition by sulfonylated amino acid hydroxamates, J. Enzyme Inhib. Med. Chem. 18 (2003) 7-13.
    • (2003) J. Enzyme Inhib. Med. Chem. , vol.18 , pp. 7-13
    • Gupta, S.P.1    Maheswaran, V.2    Pande, V.3    Kumar, D.4
  • 22
    • 0002114188 scopus 로고    scopus 로고
    • Activation of carbonic anhydrase isozymes
    • Chegwidden, W.R., Carter, N.D. and Edwards, Y.H. (Eds.) New Horizons, Birkhäuser Verlag, Basel
    • Supuran, C.T. and Scozzafava, A., Activation of carbonic anhydrase isozymes. In Chegwidden, W.R., Carter, N.D. and Edwards, Y.H. (Eds.) The Carbonic Anhydrases, New Horizons, Birkhäuser Verlag, Basel, 2000.
    • (2000) The Carbonic Anhydrases
    • Supuran, C.T.1    Scozzafava, A.2
  • 23
    • 0034676310 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors. Perfluoroalkyl/arylsubstituted derivatives of aromatic/heterocyclic sulfonamides as topical intraocular pressure-lowering agents with prolonged duration of action
    • Scozzafava, A., Menabuoni, L., Mincione, F., Briganti, F., Mincione, G. and Supuran, C.T., Carbonic anhydrase inhibitors. Perfluoroalkyl/arylsubstituted derivatives of aromatic/heterocyclic sulfonamides as topical intraocular pressure-lowering agents with prolonged duration of action, J. Med. Chem. 43 (2000) 4542-4551.
    • (2000) J. Med. Chem. , vol.43 , pp. 4542-4551
    • Scozzafava, A.1    Menabuoni, L.2    Mincione, F.3    Briganti, F.4    Mincione, G.5    Supuran, C.T.6
  • 24
    • 0032007213 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors, Part 49. Synthesis of substituted ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides with increased affinities for isozyme I
    • Supuran, C.T., Scozzafava, A., Jurca, B.C. and Ilies, M.A., Carbonic anhydrase inhibitors, Part 49. Synthesis of substituted ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides with increased affinities for isozyme I, Eur. J. Med. Chem. 33 (1998) 83-93.
    • (1998) Eur. J. Med. Chem. , vol.33 , pp. 83-93
    • Supuran, C.T.1    Scozzafava, A.2    Jurca, B.C.3    Ilies, M.A.4
  • 26
    • 0000629425 scopus 로고
    • Carbonic anhydrase inhibitors. II. Membrane-impermeable derivatives of 1,3,4-thiadiazole-2-sulfonamide
    • Supuran, C., Balaban, A.T., Gheorghiu, M.D., Schiketanz, A., Dinculescu, A. and Puscas, I., Carbonic anhydrase inhibitors. II. Membrane-impermeable derivatives of 1,3,4-thiadiazole-2-sulfonamide, Rev. Roum. Chim. 35 (1990) 399-405.
    • (1990) Rev. Roum. Chim. , vol.35 , pp. 399-405
    • Supuran, C.1    Balaban, A.T.2    Gheorghiu, M.D.3    Schiketanz, A.4    Dinculescu, A.5    Puscas, I.6
  • 28
    • 0030664701 scopus 로고    scopus 로고
    • Carbonic anhydrase activators, Part 17. Synthesis and activation study of a series of 1-(1,2,4-triazole-(III)-3-yl)-2,4,6-trisubstituted-pyridinium salts against isoenzymes I, II and IV
    • Ilies, M.A., Banciu, M.D., Ilies, M., Chiraleu, F., Briganti, F., Scozzafava, A. and Supuran, C.T., Carbonic anhydrase activators, Part 17. Synthesis and activation study of a series of 1-(1,2,4-triazole-(III)-3-yl)-2,4, 6-trisubstituted-pyridinium salts against isoenzymes I, II and IV, Eur. J. Med. Chem. 32 (1997) 911-918.
    • (1997) Eur. J. Med. Chem. , vol.32 , pp. 911-918
    • Ilies, M.A.1    Banciu, M.D.2    Ilies, M.3    Chiraleu, F.4    Briganti, F.5    Scozzafava, A.6    Supuran, C.T.7
  • 29
    • 0032433303 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors - Part 29: Interaction of isoenzymes I, II and IV with benzolamide-like derivatives
    • Supuran, C.T., Ilies, M.A. and Scozzafava, A., Carbonic anhydrase inhibitors - Part 29: Interaction of isoenzymes I, II and IV with benzolamide-like derivatives, Eur. J. Med. Chem. 33 (1998) 739-751.
    • (1998) Eur. J. Med. Chem. , vol.33 , pp. 739-751
    • Supuran, C.T.1    Ilies, M.A.2    Scozzafava, A.3
  • 30
    • 0032122565 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors, Part 53. Synthesis of substituted- pyridinium derivatives of aromatic sulfonamides: The first non-polymeric membrane-impermeable inhibitors with selectivity for isoenzyme IV
    • Supuran, C.T., Scozzafava, A., Ilies, M.A., Iorga, B., Cristea, T., Briganti, F., Chiraleu, F. and Banciu, M.D., Carbonic anhydrase inhibitors, Part 53. Synthesis of substituted-pyridinium derivatives of aromatic sulfonamides: The first non-polymeric membrane-impermeable inhibitors with selectivity for isoenzyme IV, Eur. J. Med. Chem. 33 (1998) 577-594.
    • (1998) Eur. J. Med. Chem. , vol.33 , pp. 577-594
    • Supuran, C.T.1    Scozzafava, A.2    Ilies, M.A.3    Iorga, B.4    Cristea, T.5    Briganti, F.6    Chiraleu, F.7    Banciu, M.D.8
  • 31
    • 0034719437 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors: Synthesis of membrane-impermeant low molecular weight sulfonamides possessing in vivo selectivity for the membrane-bound versus cytosolic isozymes
    • Scozzafava, A., Briganti, F., Ilies, M.A. and Supuran, C.T., Carbonic anhydrase inhibitors: Synthesis of membrane-impermeant low molecular weight sulfonamides possessing in vivo selectivity for the membrane-bound versus cytosolic isozymes, J. Med. Chem. 43 (2000) 292-300.
    • (2000) J. Med. Chem. , vol.43 , pp. 292-300
    • Scozzafava, A.1    Briganti, F.2    Ilies, M.A.3    Supuran, C.T.4
  • 32
    • 0037122755 scopus 로고    scopus 로고
    • Carbonic anhydrase activators: Design of high affinity isozymes I, II, and TV activators, incorporating tri-/tetrasubstituted-pyridinium-azole Moieties
    • Ilies, M., Banciu, M.D., Ilies, M.A., Scozzafava, A., Caproiu, M.T. and Supuran, C.T., Carbonic anhydrase activators: Design of high affinity isozymes I, II, and TV activators, incorporating tri-/tetrasubstituted-pyridinium-azole Moieties, J. Med. Chem. 45 (2002) 504-510.
    • (2002) J. Med. Chem. , vol.45 , pp. 504-510
    • Ilies, M.1    Banciu, M.D.2    Ilies, M.A.3    Scozzafava, A.4    Caproiu, M.T.5    Supuran, C.T.6
  • 33
    • 0034018870 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors and their therapeutic potential
    • Supuran, C.T. and Scozzafava, A., Carbonic anhydrase inhibitors and their therapeutic potential, Exp. Opin. Ther. Pat. 10 (2000) 575-600.
    • (2000) Exp. Opin. Ther. Pat. , vol.10 , pp. 575-600
    • Supuran, C.T.1    Scozzafava, A.2
  • 34
    • 0036166662 scopus 로고    scopus 로고
    • Applications of carbonic anhydrase inhibitors and activators in therapy
    • Supuran, C.T. and Scozzafava, A., Applications of carbonic anhydrase inhibitors and activators in therapy, Exp. Opin. Ther. Pat. 12 (2002) 217-242.
    • (2002) Exp. Opin. Ther. Pat. , vol.12 , pp. 217-242
    • Supuran, C.T.1    Scozzafava, A.2
  • 36
    • 9444296174 scopus 로고
    • Highly discriminating distance-based topological indices
    • Balaban, A.T., Highly discriminating distance-based topological indices, Chem. Phys. Lett. 89 (1982) 399-404; Topological indices based on topological distances in molecular graphs, Pure Appl. Chem. 55 (1983) 199-206.
    • (1982) Chem. Phys. Lett. , vol.89 , pp. 399-404
    • Balaban, A.T.1
  • 37
    • 84961488478 scopus 로고
    • Topological indices based on topological distances in molecular graphs
    • Balaban, A.T., Highly discriminating distance-based topological indices, Chem. Phys. Lett. 89 (1982) 399-404; Topological indices based on topological distances in molecular graphs, Pure Appl. Chem. 55 (1983) 199-206.
    • (1983) Pure Appl. Chem. , vol.55 , pp. 199-206
  • 38
    • 0000455350 scopus 로고
    • Chemical graphs, Part 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties
    • Balaban, A.T., Chemical graphs, Part 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties, Math. Chem. (MATCH) 21 (1985) 115-122.
    • (1985) Math. Chem. (MATCH) , vol.21 , pp. 115-122
    • Balaban, A.T.1
  • 39
    • 0000355451 scopus 로고    scopus 로고
    • Design of topological indices, Part 10. Parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules
    • Ivanciuc, O., Ivanciuc, T. and Balaban, A.T, Design of topological indices, Part 10. Parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules, J. Chem. Inf. Comput. Sci. 38 (1998) 395-401.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 395-401
    • Ivanciuc, O.1    Ivanciuc, T.2    Balaban, A.T.3
  • 40
    • 0035324933 scopus 로고    scopus 로고
    • CODESSA-Base theoretical QSPR model for hydantoin HPLC-RT lipophilicities
    • Katritzky, A.R., Perumal, S., Petrukhin, R. and Kleinpeter, E., CODESSA-Base theoretical QSPR model for hydantoin HPLC-RT lipophilicities, J. Chem. Inf. Comput. Sci. 41 (2001) 569-574; Katritzky, A.R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I. and Desai, N.A., QSPR Study of Sweetness Potency Using CODESSA Progr., Croat. Chem. Acta, 75 (2002) 475-502; Katritzky, A.R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A.E. and Rogers, R.D., Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program, J. Chem. Inf. Comput. Sci. 42 (2002) 225-231.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 569-574
    • Katritzky, A.R.1    Perumal, S.2    Petrukhin, R.3    Kleinpeter, E.4
  • 41
    • 0042872967 scopus 로고    scopus 로고
    • QSPR Study of Sweetness Potency Using CODESSA Progr
    • Katritzky, A.R., Perumal, S., Petrukhin, R. and Kleinpeter, E., CODESSA-Base theoretical QSPR model for hydantoin HPLC-RT lipophilicities, J. Chem. Inf. Comput. Sci. 41 (2001) 569-574; Katritzky, A.R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I. and Desai, N.A., QSPR Study of Sweetness Potency Using CODESSA Progr., Croat. Chem. Acta, 75 (2002) 475-502; Katritzky, A.R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A.E. and Rogers, R.D., Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program, J. Chem. Inf. Comput. Sci. 42 (2002) 225-231.
    • (2002) Croat. Chem. Acta , vol.75 , pp. 475-502
    • Katritzky, A.R.1    Petrukhin, R.2    Perumal, S.3    Karelson, M.4    Prakash, I.5    Desai, N.A.6
  • 42
    • 0036522813 scopus 로고    scopus 로고
    • Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program
    • Katritzky, A.R., Perumal, S., Petrukhin, R. and Kleinpeter, E., CODESSA-Base theoretical QSPR model for hydantoin HPLC-RT lipophilicities, J. Chem. Inf. Comput. Sci. 41 (2001) 569-574; Katritzky, A.R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I. and Desai, N.A., QSPR Study of Sweetness Potency Using CODESSA Progr., Croat. Chem. Acta, 75 (2002) 475-502; Katritzky, A.R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A.E. and Rogers, R.D., Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program, J. Chem. Inf. Comput. Sci. 42 (2002) 225-231.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 225-231
    • Katritzky, A.R.1    Jain, R.2    Lomaka, A.3    Petrukhin, R.4    Karelson, M.5    Visser, A.E.6    Rogers, R.D.7
  • 43
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger, D., SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, J. Chem. Inf. Comput. Sci. 28 (1988) 31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 45
    • 33847029884 scopus 로고
    • A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlational ability
    • Filip, P.A., Balaban, T.S. and Balaban, A.T., A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlational ability, J. Math. Chem. 1 (1987) 61-83.
    • (1987) J. Math. Chem. , vol.1 , pp. 61-83
    • Filip, P.A.1    Balaban, T.S.2    Balaban, A.T.3
  • 46
    • 0013460553 scopus 로고    scopus 로고
    • Hall Associates Consulting Quincy, MA
    • Molconn-Z: v 3.50, Hall Associates Consulting Quincy, MA, 2000.
    • (2000) Molconn-Z: V 3.50
  • 48
    • 8644280181 scopus 로고
    • On characterization of molecular branching
    • Randic, M., On characterization of molecular branching, J. Am. Chem. Soc. 97 (1975) 6609-6615.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
    • Randic, M.1
  • 49
    • 84988058305 scopus 로고
    • Discrimination of isomeric structures using information theoretic topological indices
    • Raychaudhury, C., Ray, S.K., Ghosh, J.J., Roy, A.B. and Basak, S.C., Discrimination of isomeric structures using information theoretic topological indices, J. Comput. Chem. 5 (1984) 581-588.
    • (1984) J. Comput. Chem. , vol.5 , pp. 581-588
    • Raychaudhury, C.1    Ray, S.K.2    Ghosh, J.J.3    Roy, A.B.4    Basak, S.C.5
  • 50
    • 0001881427 scopus 로고    scopus 로고
    • Information theoretic indices of neighborhood complexity and their applications
    • Devillers, J., Balaban, A.T., Eds. Gordon and Breach Science Publishers, The Netherlands
    • Basak, S.C., Information theoretic indices of neighborhood complexity and their applications, In Devillers, J., Balaban, A.T., Eds. Topological Indices and Related Descriptors in QSAR and QSPR, Gordon and Breach Science Publishers, The Netherlands, 1999, pp 563-593.
    • (1999) Topological Indices and Related Descriptors in QSAR and QSPR , pp. 563-593
    • Basak, S.C.1
  • 52
    • 33751499087 scopus 로고
    • The electrotopological state: Structure information at the atomic level for molecular graphs
    • Hall, L.H., Mohney, B. and Kier, L.B., The electrotopological state: Structure information at the atomic level for molecular graphs, J. Chem. Inf. Comput. Sci. 31 (1991) 76-82.
    • (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 76-82
    • Hall, L.H.1    Mohney, B.2    Kier, L.B.3
  • 53
    • 0029404240 scopus 로고
    • Electrotopological state indices for atom-types: A novel combination of electronic, topological and valence state information
    • Hall, L.H. and Kier, L.B., Electrotopological state indices for atom-types: A novel combination of electronic, topological and valence state information, J. Chem. Inf. Comput. Sci. 35 (1995) 1039-1045.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 1039-1045
    • Hall, L.H.1    Kier, L.B.2
  • 54
    • 0346422408 scopus 로고    scopus 로고
    • Prediction of human blood: Air partition coefficient: A comparison of structure-based and property-based methods
    • Basak, S., Mills, D., Hawkins, D.M. and El-Masri, H., Prediction of human blood: Air partition coefficient: A comparison of structure-based and property-based methods, Risk Anal. 23 (2003) 1173-1184.
    • (2003) Risk Anal. , vol.23 , pp. 1173-1184
    • Basak, S.1    Mills, D.2    Hawkins, D.M.3    El-Masri, H.4
  • 55
    • 8544282586 scopus 로고    scopus 로고
    • SAS Institute Inc.: Cary, NC., 1988
    • SAS Institute Inc.: Cary, NC., 1988.
  • 56
    • 0001795946 scopus 로고
    • Ridge regression: Biased estimation for nonorthogonal problems
    • Hoerl, A.E. and Kennard, R.W., Ridge regression: Biased estimation for nonorthogonal problems, Technometrics 8 (1970) 27-51.
    • (1970) Technometrics , vol.8 , pp. 27-51
    • Hoerl, A.E.1    Kennard, R.W.2
  • 58
    • 84952149204 scopus 로고
    • A statistical view of some chemometrics regression tools
    • Frank, I.E. and Friedman, J.H., A statistical view of some chemometrics regression tools, Technometrics 35 (1993) 109-135.
    • (1993) Technometrics , vol.35 , pp. 109-135
    • Frank, I.E.1    Friedman, J.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.