QSPR: the correlation and quantitative prediction of chemical and physical properties from structure

[1]  Alan R. Katritzky,et al.  Predicting Physical Properties from Molecular Structure , 1994 .

[2]  Alan R. Katritzky,et al.  Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment , 1994 .

[3]  Brian W. Clare Frontier orbital energies in quantitative structure-activity relationships: A comparison of quantum chemical methods , 1994 .

[4]  Ekaterina Gordeeva,et al.  Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program , 1993, J. Chem. Inf. Comput. Sci..

[5]  David T. Stanton,et al.  Computer-assisted prediction of normal boiling points of pyrans and pyrroles , 1992, J. Chem. Inf. Comput. Sci..

[6]  A. Katritzky,et al.  Reactivity of Organic Compounds in Hot Water: Geochemical and Technological Implications , 1991, Science.

[7]  P. Jurs,et al.  Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies , 1990 .

[8]  Des Connell,et al.  Prediction of aqueous solubility and the octanol-water partition coefficient for lipophilic organic compounds using molecular descriptors and physicochemical properties , 1990 .

[9]  Peter C. Jurs,et al.  Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships , 1987 .

[10]  I. Jolliffe Principal Component Analysis , 2005 .

[11]  R. H. Myers Classical and modern regression with applications , 1986 .

[12]  Eamonn F. Healy,et al.  Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .

[13]  Roman Kaliszan,et al.  Quantum chemical parameters in correlation analysis of gas—liquid chromatographic retention indices of amines , 1985 .

[14]  Desire L. Massart,et al.  Prediction of gas chromatographic retention indexes with topological, physicochemical, and quantum chemical parameters , 1983 .

[15]  Heinz Sklenar,et al.  Molecular structure–biological activity relationships on the basis of quantum‐chemical calculations , 1979 .

[16]  L. Hall,et al.  Molecular connectivity in chemistry and drug research , 1976 .

[17]  M. Randic Characterization of molecular branching , 1975 .

[18]  Corwin Hansch,et al.  α-Chymotrypsin: A Case Study of Substituent Constants and Regression Analysis in Enzymic Structure—Activity Relationships , 1970 .

[19]  A. Leo,et al.  Comparison of parameters currently used in the study of structure-activity relationships. , 1969, Journal of medicinal chemistry.

[20]  C. Hansch,et al.  Analysis of the structure-activity relationship of the sulfonamide drugs using substituent constants. , 1967, Journal of medicinal chemistry.

[21]  C. Hansch,et al.  p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure , 1964 .

[22]  H. Wiener Structural determination of paraffin boiling points. , 1947, Journal of the American Chemical Society.

[23]  L. Hammett,et al.  Some Relations between Reaction Rates and Equilibrium Constants. , 1935 .