Systematic study of the quality of various quantum similarity descriptors.Use of the autocorrelation function and principal component analysis

The quality of various quantum similarity descriptors is studied systematic ally for a series of peptide isosteres important in pharmacology. To cope w ith the drawbacks of the Carb6 and Hodgkin-Richards type indices, those bei ng the time-consuming three-dimensional integration and the importance of t he relative orientation, position, and conformation of the molecules. the u se of the autocorrelation function is investigated. In combination with the application of principal component analysis, this approach is proven to be a more practical and faster tool for generating similarity sequences.