Forces Encoded in Lipophilicity

Lipophilicity expressed as partition coefficients is a dimensionless number. In contrast, the computational methods to be discussed are based on a one-, two-, three-, or four-dimensional description of molecular structure. This is the classification we have adopted for this chapter. Although it is somewhat schematic and sometimes oversimplifying, it has didactic value and should provide an Ariadne s thread in the labyrinth of existing methods  

A proper understanding of these methods calls for a description of the structural information encoded in lipophilicity that is, the intermolecular forces and the intramolecular interactions it expresses. These aspects are presented in the next three sections. Further sections discuss the computational methods used to calculate and understand lipophilicity. Selected applications of the computational methods conclude the chapter. 

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Figure 1 A comparison between recognition forces in molecular pharmacology and biology [left) and intermolecular forces encoded in lipophilicity (right). (Ref. 40.)...

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