Estimation of Physicochemical Parameters

The estimation of physicochemical parameters has a long tradition [72]. The estimation methods range from those using physicochemical theory, for example the theory of ideal solutions, to those using molecular structural elements and correlation equations with experimentally available parameters, e.g. log P.

The aim of this chapter is not the detailed description of how to measure and predict the relevant physicochemical parameters. As such, the reader is referred to handbooks and overviews [56, 73]. Instead, this chapter gives an overview of currently available tools for the estimation of these parameters from the structure of compounds. These methods have to be fast and valid in order to help the combinatorial chemist profile even very large libraries.

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