Comparison of Reliability of log P Values Calculated from a Group Contribution Approach and from the Autocorrelation Method
- 1 December 1997
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 7 (1-4) , 195-232
- https://doi.org/10.1080/10629369708039131
Abstract
The values of log P (n-octanol/water partition coefficient) for 1449 chemicals were calculated from the fragmental/regression model of Klopman and co-workers (J. Chem. Inf. Comput. Sci. 1994, 34, 752-781) and from the autocorrelation/backpropagation neural network model implemented in AUTOLOGPTM (Version 4.0). Both models provided good simulation results but the superiority of the latter was demonstrated.Keywords
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