Prediction of Partition Coefficients (LOGPoct) Using Autocorrelation Descriptors
James Devillers, Daniel Domine, Cécile Guillon, S. Bintein, Walter Karcher · SAR and QSAR in environmental research · 1997
A backpropagation neural network model, implemented in AUTOLOGP (Version 4.0), was developed for estimating the n-octanol/water partition coefficient of organic molecules from their structure described by means of a modified autocorrelation method. The advantages of the autocorrelation method, which allows the description of any kind of molecules by means of computerized molecular descriptors presenting a physicochemical meaning, were emphasized through the simulation performances obtained with AUTOLOGP (Version 4.0) and from a comparative study involving two regression models derived from various topological indices.