AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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STUDIA CHEMIA - Ediţia nr.2 din 2008 | |||||||
Articol: |
MEASURES OF SHAPE SIMILARITY OF ELECTRON DENSITY CLOUDS IN MOLECULAR MODELING. Autori: CORNELIA MAJDIK, PAUL G. MEZEY. |
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Rezumat: Shape similarity measures for molecular electron densities may serve many purposes, one important application of such measures is in QSAR, where precise electron density comparisons provide high levels of correlations with various biochemical activities. Some shape similarity measures are “strictly shape-based”, in the sense that they ignore all size information, and they can be considered “pure” shape similarity measures. In this contribution it is argued that shape similarity measures which retain some size information are likely to be better suited for some molecular applications, as a consequence of the relatively narrow range of the typical bond lengths, the typical sizes of functional groups, and the limited, but non-negligible local size variations of the associated electron density clouds due to the influence of their local surroundings. | |||||||