Prediction of Log P with Property-based Methods

The importance of methods to predict log P from chemical structure was described in Chapter 14, which is focused on fragment- and atom-based approaches. In this chapter property-based approaches are reviewed, which comprise two main categories (i) methods that use three-dimensional (3D) structure representation and (ii) methods that are based on topological descriptors. 

Molecular Drug Properties. Measurement and Prediction. R. Mannhold (Ed.) Copyright 2008 Wiley-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-31755-4 

For two relatively immiscible solvents log P can be considered [1] proportional to the molar Gibbs free energy of transfer between octanol and water  

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Tetko, l.V. and Poda, G.l. (2008) Prediction of log P with property-based methods, in Molecular Drug Properties. Measurement and Prediction (eds... 

Methods based on molecular properties attempt to avoid the drawbacks of the fragmental methods, such as their failure to calculate log P for structures with missing fragments. However, in some cases, models were derived from sets of compounds with moderate chemical diversity limiting the accuracy of predicted log P. 

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