A comparison of calculated and experimental parameters as sources of structural information: the case of lipophilicity-related descriptors.
This review is organized in three parts: firstly there is a general overview of recent developments in lipophilicity written to induce medicinal chemists to question what they want to obtain from this kind of study; secondly, the state-of-the-art of experimental and computational determination of log P is briefly reviewed; finally, some applications are discussed to illustrate how much information can be extracted from lipophilicity, and to highlight the difficulty of obtaining a reliable, general method to work with.
Caron
Giulia
G
Dipartimento di Scienza e Tecnologia del Farmaco, Università di Torino, Via PGiuria 9, I-10125 Torino, Italy. giulia.caron@unito.it
Ermondi
Giuseppe
G
D055598:Chemical Phenomena; D002626:Chemistry, Pharmaceutical; D002627:Chemistry, Physical; D008055:Lipids / Q000737:chemistry*; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D008055:Lipids; D004364:Pharmaceutical Preparations