Quantitative structure–property relationships in pharmaceutical research – Part 1

Quantitative structure–activity relationships (QSAR) have been applied for decades in the development of new drugs. Although a QSAR does not completely eliminate the trial and error factor involved in the development of a new drug, it certainly decreases the number of compounds synthesized by facilitating the selection of the most promising examples. The success of QSAR has tempted scientists, particularly in the pharmaceutical arena, to investigate relationships of molecular parameters with properties other than activity. The purpose of this two-part review is to provide a broad overview of the development of quantitative structure–property relationships (QSPR) and review the applications in pharmaceutical research. Part one discusses the advantages and limitations of QSPR, and various types of structural descriptors and properties, together with techniques to establish correlations between the two.