Quantitative structure-activity relationships. V. A simple simple algorithm for Fujita-Ban and Free-Wilson analyses.
For quantitative structure-activity analyses a simple algorithm for the calculation of de novo group contributions by Fujita-Ban analysis is given. This algorithm corresponds in all details to a computer program for linear multiple regression analysis. However, the transformation of the original matrix to the normal equations matrix is easily achieved without a computer. The normal equations matrix can be solved with a modern desk calculator being equipped with a matrix ROM. Two examples are given to explain the algorithm; the calculation of all important statistical parameters is illustrated. As for quantitative structure-activity analyses this algorithm can be applied as well for the calculation of other additive parameters, such as pi from log P-values or omega from equilibrium constants.
D001330:Electronic Data Processing; D004917:Erythromycin / Q000031:analogs & derivatives / Q000494:pharmacology; D007711:Klebsiella pneumoniae / Q000187:drug effects; D008433:Mathematics; D008954:Models, Biological; D008956:Models, Chemical; D010627:Phenethylamines / Q000494:pharmacology; D012044:Regression Analysis; D013211:Staphylococcus aureus / Q000187:drug effects; D013329:Structure-Activity Relationship; D013565:Sympatholytics
D010627:Phenethylamines; D013565:Sympatholytics; D004917:Erythromycin