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  • Fast evaluation of molecular 3D shape similarity
    Podlipnik, Črtomir ; Koller, Jože
    In this study the different metods for analytical evaluation of molecular shape similarity are compared. In the first approach, the ghree Gaussian function approximation was used for description of ... atom centered electronic density (Good). In the second method the concept of a hard-sphere volume was replaced by a soft Gaussian representation (GP). The obtained results were compared with those produced by the single point numerical (grid) shape similarity calculations. It is also observed that the values for similarity indices of Good method are significantly higher than those obtained with single point numerical grid calculation.
    Vir: Acta chimica slovenica. - ISSN 1318-0207 (Vol. 48, [no.] 3, sep. 2001, str. 325-331)
    Vrsta gradiva - članek, sestavni del
    Leto - 2001
    Jezik - angleški
    COBISS.SI-ID - 23760901

    Povezava(-e):

    Digitalna knjižnica Slovenije - dLib.si

vir: Acta chimica slovenica. - ISSN 1318-0207 (Vol. 48, [no.] 3, sep. 2001, str. 325-331)

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