Current Problems in Quantitative Structure Activity Relationships

Quantitative structure activity relationships (QSAR) are to be understood as a consequence of the fact that the interactions of drugs with their biological counterparts are determined by intermolecular forces. Thus the structural dependence of biological activities can be described either by physicochemical parameters (Hansch analysis) or by indicator variables encoding different structural features (Free Wilson analysis, pattern recognition).

[1]  P. Dean,et al.  Molecular Foundations of Drug-Receptor Interaction , 1987 .

[2]  S. Free,et al.  A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES. , 1964, Journal of medicinal chemistry.

[3]  A. Hopfinger Computer-assisted drug design. , 1985, Journal of medicinal chemistry.

[4]  C. Hansch,et al.  Molecular graphics and QSAR in the study of enzyme-ligand interactions. On the definition of bioreceptors , 1986 .

[5]  I. Kuntz,et al.  Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure. , 1988, Journal of medicinal chemistry.

[6]  M. Bechem,et al.  The optical isomers of the 1,4-dihydropyridine BAY K 8644 show opposite effects on Ca channels. , 1985, European journal of pharmacology.

[7]  P. Goodford A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.

[8]  Jeffrey M. Blaney,et al.  Structure-activity relationships of dihydrofolated reductase inhibitors , 1984 .

[9]  Klaus-Jürgen Schaper Absorption of Ionizable Drugs: Nonlinear Dependence on log P, pKa and pH ‐ Quantitative Relationships , 1982 .

[10]  R. Barlow,et al.  Relationships between chemical structure and affinity for acetylcholine receptors , 1969, British journal of pharmacology.

[11]  J D GRAHAM,et al.  STRUCTURE-ACTION RELATIONS IN N,N-DIMETHYL-2-HALO-GENOPHENETHYLAMINES. , 1963, Journal of medicinal chemistry.

[12]  Manfred Kansy,et al.  Design of a New Substituted 2,4‐Diamino‐5‐benzylpyrimidine as Inhibitor of Bacterial Dihydrofolate Reductase Assisted by Molecular Graphics , 1987 .

[13]  H Kubinyi,et al.  Quantitative structure--activity relationships. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character. , 1977, Journal of medicinal chemistry.

[14]  R. M. Hyde Relationships between the biological and physicochemical properties of series of compounds. , 1975, Journal of medicinal chemistry.

[15]  H Kubinyi,et al.  Quantitative structure-activity relationships. 1. The modified Free-Wilson approach. , 1976, Journal of medicinal chemistry.

[16]  J. Deisenhofer,et al.  Structure of the protein subunits in the photosynthetic reaction centre of Rhodopseudomonas viridis at 3Å resolution , 1985, Nature.

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

[18]  James W. McFarland,et al.  Parabolic relation between drug potency and hydrophobicity , 1970 .

[19]  G. Marshall Computer-aided drug design. , 1987, Annual review of pharmacology and toxicology.

[20]  P. Timmermans,et al.  Quantitative relationships between alpha-adrenergic activity and binding affinity of alpha-adrenoceptor agonists and antagonists. , 1984, Journal of medicinal chemistry.

[21]  C. Hansch,et al.  Lipophilic character and biological activity of drugs. II. The parabolic case. , 1973, Journal of pharmaceutical sciences.

[22]  S. M. Howard,et al.  Use of distribution coefficients in quantitative structure-activity relationships. , 1977, Journal of medicinal chemistry.

[23]  P J Goodford,et al.  Drug design by the method of receptor fit. , 1984, Journal of medicinal chemistry.

[24]  R. Langridge,et al.  A Comparison by QSAR, Crystallography, and Computer Graphics of the Inhibition of Various Dihydrofolate Reductases by 5‐(X‐Benzyl)‐2,4‐diamino‐pyrimidines , 1982 .