Prediction of Partition Coefficients (LOGPoct) Using Autocorrelation Descriptors
- 1 December 1997
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 7 (1-4) , 151-172
- https://doi.org/10.1080/10629369708039129
Abstract
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.Keywords
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