QSAR and the ultimate molecular descriptor: the shape of electron density clouds

The advantages of electron density representations of molecules in QSAR studies and the related shape descriptors and shape similarity measures are discussed, with special emphasis on molecules involving pi-bonded systems and aromatic rings.

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Bibliographische Detailangaben
Veröffentlicht in:	Journal of mathematical chemistry 2009-02, Vol.45 (2), p.544-549
1. Verfasser:	Mezey, Paul G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Exact sciences and technology General and physical chemistry Math. Applications in Chemistry Original Paper Physical Chemistry Theoretical and Computational Chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	The advantages of electron density representations of molecules in QSAR studies and the related shape descriptors and shape similarity measures are discussed, with special emphasis on molecules involving pi-bonded systems and aromatic rings.
ISSN:	0259-9791 1572-8897
DOI:	10.1007/s10910-008-9428-x