| Abstract
| - The quality of various quantum similarity descriptors is studied systematically for a series of peptide isosteresimportant in pharmacology. To cope with the drawbacks of the Carbó and Hodgkin-Richards type indices,those being the time-consuming three-dimensional integration and the importance of the relative orientation,position, and conformation of the molecules, the use of the autocorrelation function is investigated. Incombination with the application of principal component analysis, this approach is proven to be a more practicaland faster tool for generating similarity sequences.
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