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 systematically for a series of peptide isosteres important 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 t...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (38), p.8805-8814
Hauptverfasser:	Boon, Greet, Langenaeker, Wilfried, De Proft, Frank, De Winter, Hans, Tollenaere, Jan P, Geerlings, Paul
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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