Pharmacological distribution diagrams: a tool for de novo drug design.
Discriminant analysis applied to SAR studies using topological descriptors allows us to plot frequency distribution diagrams: a function of the number of drugs within an interval of values of discriminant function vs. these values. We make use of these representations, pharmacological distribution diagrams (PDDs), in structurally heterogeneous groups where generally they adopt skewed Gaussian shapes or present several maxima. The maxima afford intervals of discriminant function in which exists a good expectancy to find new active drugs. A set of beta-blockers with contrasted activity has been selected to test the ability of PDDs as a visualizing technique, for the identification of new beta-blocker active compounds.
Gálvez
J
J
Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Facultad de Farmacia, Universidad de València, Burjassot, Spain.
García-Domenech
R
R
de Gregorio Alapont
C
C
de Julián-Ortiz
J V
JV
Popa
L
L
D000319:Adrenergic beta-Antagonists / Q000737:chemistry / Q000493:pharmacokinetics / Q000494:pharmacology; D003196:Computer Graphics; D016002:Discriminant Analysis; D015195:Drug Design; D006207:Half-Life; D015394:Molecular Structure; D010599:Pharmacokinetics
D000319:Adrenergic beta-Antagonists