Quantitative structure-activity relationships. V. a simple simple algorithm for Fujita-Ban and Free-Wilson analyses
Kubinyi, H.
Arzneimittel-Forschung 27(4): 750-758
1977
ISSN/ISBN: 0004-4172 PMID: 326263 Document Number: 112911
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.