Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors

Despite considerable efforts, description of molecular shape is still largely an unresolved problem. Given the importance of molecular shape in the description of spatial interactions in crystals or ligand-target complexes, this is not a satisfying state. In the current work, we propose a novel appl...

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Veröffentlicht in:	Journal of Chemical Information and Modeling 2009-10, Vol.49 (10), p.2231-2241
Hauptverfasser:	Wilson, J. Anthony, Bender, Andreas, Kaya, Taner, Clemons, Paul A
Format:	Artikel
Sprache:	eng
Schlagworte:	Comparative analysis Computational Chemistry Crystallography Linear Models Models, Molecular Molecular biology Molecular Conformation Molecules Reproducibility of Results Stereoisomerism
Online-Zugang:	Volltext
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