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Volumn 39, Issue 2, 1999, Pages 231-235

Hydrogen bonding parameters for QSAR: Comparison of indicator variables, hydrogen bond counts, molecular orbital and other parameters

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EID: 0001263236     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980065+     Document Type: Article
Times cited : (63)

References (25)
  • 1
    • 0016353649 scopus 로고
    • Interconversion of lipophilicities from hydrocarbon/water into the octanol/water system
    • Seiler, P. Interconversion of Lipophilicities from Hydrocarbon/Water into the Octanol/Water System. Eur. J. Med. Chem. 1974, 9, 473-479.
    • (1974) Eur. J. Med. Chem. , vol.9 , pp. 473-479
    • Seiler, P.1
  • 3
    • 0016668957 scopus 로고
    • Quantitative structure-activity studies I. Parameters relating to hydrophobicity
    • Moriguchi, I. Quantitative Structure-Activity Studies I. Parameters Relating to Hydrophobicity. Chem. Pharm. Bull. 1975, 23, 247-257.
    • (1975) Chem. Pharm. Bull. , vol.23 , pp. 247-257
    • Moriguchi, I.1
  • 4
    • 0022745431 scopus 로고
    • Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships: Octanol-water partition coefficients and aqueous solubilities
    • Leahy, D. E. Intrinsic Molecular Volume as a Measure of the Cavity Term in Linear Solvation Energy Relationships: Octanol-Water Partition Coefficients and Aqueous Solubilities. J. Pharm. Sci. 1986, 75, 629-636.
    • (1986) J. Pharm. Sci. , vol.75 , pp. 629-636
    • Leahy, D.E.1
  • 5
    • 0017645935 scopus 로고
    • Hydrogen-bonding parameter and its significance in quantitative structure-activity studies
    • Fujita, T.; Nishioka, T.; Nakajima, M. Hydrogen-Bonding Parameter and its Significance in Quantitative Structure-Activity Studies. J. Med. Chem. 1977, 20, 1071-1081.
    • (1977) J. Med. Chem. , vol.20 , pp. 1071-1081
    • Fujita, T.1    Nishioka, T.2    Nakajima, M.3
  • 7
    • 0021990198 scopus 로고
    • Structure-activity relationships of selected pyridines. I. Substituent constant analysis
    • Schultz, T. W.; Moulton, B. A. Structure-Activity Relationships of Selected Pyridines. I. Substituent Constant Analysis. Ecotoxicol. Environ. Saf. 1985, 10, 97-111.
    • (1985) Ecotoxicol. Environ. Saf. , vol.10 , pp. 97-111
    • Schultz, T.W.1    Moulton, B.A.2
  • 8
    • 0020371598 scopus 로고
    • The structural dependence of amino acid hydrophobicity parameters
    • Charton, M.; Charton, B. I. The Structural Dependence of Amino Acid Hydrophobicity Parameters. J. Theoret. Biol. 1982, 99, 629-644.
    • (1982) J. Theoret. Biol. , vol.99 , pp. 629-644
    • Charton, M.1    Charton, B.I.2
  • 9
    • 0022650034 scopus 로고
    • Physical factors contributing to hydrophobic constant π
    • Yang, G.; Lien, E. J.; Guo, Z. Physical Factors Contributing to Hydrophobic Constant π. Quant. Struct.-Act. Relat. 1986, 5, 12-18.
    • (1986) Quant. Struct.-act. Relat. , vol.5 , pp. 12-18
    • Yang, G.1    Lien, E.J.2    Guo, Z.3
  • 10
    • 0000538413 scopus 로고
    • Theoretical studies of the 2-and 4-hydroxybenzoic acids with competing hydrogen bonds in the gas phase and in aqueous solution
    • Nagy, P. I.; Dunn, W. J.; Alagona, J.; Ghio, C. Theoretical Studies of the 2-and 4-Hydroxybenzoic Acids with Competing Hydrogen Bonds in the Gas Phase and in Aqueous Solution. J. Phys. Chem. 1993, 97, 4628-4642.
    • (1993) J. Phys. Chem. , vol.97 , pp. 4628-4642
    • Nagy, P.I.1    Dunn, W.J.2    Alagona, J.3    Ghio, C.4
  • 11
    • 0001482269 scopus 로고
    • 17O NMR chemical shifts as a tool to study specific hydration sites of amides and peptides: Correlation with the IR amide I stretching vibration
    • 17O NMR Chemical Shifts as a Tool to Study Specific Hydration Sites of Amides and Peptides: Correlation with the IR Amide I Stretching Vibration. J. Org. Chem. 1994, 59, 2341-2348.
    • (1994) J. Org. Chem. , vol.59 , pp. 2341-2348
    • Gerothanassis, I.P.1    Vakka, C.2
  • 12
    • 0022635289 scopus 로고
    • Linear solvation energy relationships: 36. Molecular properties governing solubilities of organic nonelectrolytes in water
    • Kamlet, M. J.; Doherty, R. M.; Abboud, J.-L. M.; Abraham, M. H.; Taft, R. W. Linear Solvation Energy Relationships: 36. Molecular Properties Governing Solubilities of Organic Nonelectrolytes in Water. J. Pharm. Sci. 1986, 75, 338-349.
    • (1986) J. Pharm. Sci. , vol.75 , pp. 338-349
    • Kamlet, M.J.1    Doherty, R.M.2    Abboud, J.-L.M.3    Abraham, M.H.4    Taft, R.W.5
  • 13
    • 0023289060 scopus 로고
    • Solubility properties in polymers and biological media. 8. An analysis of the factors that influence toxicities of organic nonelectrolytes to the golden orfe fish (Leuciscus idus melanotus)
    • Kamlet, M. J.; Doherty, R. M.; Abraham, M. H.; Veith, G. D.; Abraham, D. J.; Taft, R. W. Solubility Properties in Polymers and Biological Media. 8. An Analysis of the Factors that Influence Toxicities of Organic Nonelectrolytes to the Golden Orfe Fish (Leuciscus idus melanotus). Environ. Sci. Technol. 1987, 21, 149-155.
    • (1987) Environ. Sci. Technol. , vol.21 , pp. 149-155
    • Kamlet, M.J.1    Doherty, R.M.2    Abraham, M.H.3    Veith, G.D.4    Abraham, D.J.5    Taft, R.W.6
  • 14
    • 0025609160 scopus 로고
    • Quantitative structure-property relationships for the polarizability, solvatochromic parameters and lipophilicity
    • Schüürmann, G. Quantitative Structure-Property Relationships for the Polarizability, Solvatochromic Parameters and Lipophilicity. Quant. Struct.-Act. Relat. 1990, 9, 326-333.
    • (1990) Quant. Struct.-act. Relat. , vol.9 , pp. 326-333
    • Schüürmann, G.1
  • 15
    • 0026063193 scopus 로고
    • Linear solvation energy relationships: "Rule of thumb" for estimation of variable values
    • Hickey, J. P.; Passino-Reader, D. R. Linear Solvation Energy Relationships: "Rule of Thumb" for Estimation of Variable Values. Environ. Sci. Technol. 1991, 25, 1753-1760.
    • (1991) Environ. Sci. Technol. , vol.25 , pp. 1753-1760
    • Hickey, J.P.1    Passino-Reader, D.R.2
  • 17
    • 0025771381 scopus 로고
    • Using theoretical descriptors in quantitative structure-activity relationships: Some toxicological indices
    • Wilson, L. Y.; Famini, G. R. Using Theoretical Descriptors in Quantitative Structure-Activity Relationships: Some Toxicological Indices. J. Med. Chem. 1991, 34, 1668-1674.
    • (1991) J. Med. Chem. , vol.34 , pp. 1668-1674
    • Wilson, L.Y.1    Famini, G.R.2
  • 18
  • 19
    • 0002383594 scopus 로고    scopus 로고
    • Prediction of hydrogen bond donor ability using new quantum chemical parameters
    • Dearden, J. C.; Cronin, M. T. D.; Wee, D. Prediction of Hydrogen Bond Donor Ability Using New Quantum Chemical Parameters. J. Pharm. Pharmacol. 1997, 49, Suppl. 4, 110.
    • (1997) J. Pharm. Pharmacol. , vol.49 , Issue.4 SUPPL. , pp. 110
    • Dearden, J.C.1    Cronin, M.T.D.2    Wee, D.3
  • 21
    • 33751499871 scopus 로고
    • Correlations between the solvent hydrogen-bond-donating parameter a and the calculated molecular surface electrostatic potential
    • Murray, J. S.; Politzer, P. Correlations between the Solvent Hydrogen-Bond-Donating Parameter a and the Calculated Molecular Surface Electrostatic Potential. J. Org. Chem. 1991, 56, 6715-6717.
    • (1991) J. Org. Chem. , vol.56 , pp. 6715-6717
    • Murray, J.S.1    Politzer, P.2
  • 23
    • 0026356342 scopus 로고
    • The QSAR prediction of melting point, a property of environmental relevance
    • Dearden, J. C. The QSAR Prediction of Melting Point, a Property of Environmental Relevance. Sci. Total Environ. 1991, 109/110, 59-68.
    • (1991) Sci. Total Environ. , vol.109-110 , pp. 59-68
    • Dearden, J.C.1
  • 25
    • 0022757743 scopus 로고
    • Solubility properties in polymers and biological media. 7. An analysis of toxicant properties that influence inhibition of bioluminescence in Photobacterium phosphoreum (the Microtox test)
    • Kamlet, M. J.; Doherty, R. M.; Veith, G. D.; Taft, R. W.; Abraham, M. H. Solubility Properties in Polymers and Biological Media. 7. An Analysis of Toxicant Properties that Influence Inhibition of Bioluminescence in Photobacterium phosphoreum (the Microtox Test). Environ. Sci. Technol. 1986, 20, 690-695.
    • (1986) Environ. Sci. Technol. , vol.20 , pp. 690-695
    • Kamlet, M.J.1    Doherty, R.M.2    Veith, G.D.3    Taft, R.W.4    Abraham, M.H.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.