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  • QSAR of aminopyrido[2,3-d]pyrimidin-7-yl derivatives : anticancer drug design by computed descriptors : Sisir Nandi and Manish C. Bagchi
    Nandi, Sisir, 1979- ; Bagchi, Manish C.
    A series of aminopyrido[2,3-d]pyrimidin-7-yl derivatives acting as potential tyrosine kinase inhibitors having anticancer activities have been considered in the present investigation for the ... quantitative structure-activity relationship studies based on 2D and 3D QSAR approaches. For this purpose, various theoretical molecular descriptors were computed solely from the structures of these compounds. As the number of molecular descriptors greatly exceeds the number of observations, conventional regression does not produce reliable models and therefore, ridge regression methodology was used to solve this problem. The influence of different classes of molecular descriptors on the activity has been predicted and the most significant descriptors were obtained using the ridge regression models. Partial least squares (PLS) models were developed based on the training set for the 3D QSAR models of the above compounds. The influences of steric and electrostatic field effects generated by the contribution plots are discussed.
    Source: Journal of enzyme inhibition and medicinal chemistry. - ISSN 1475-6366 (Vol. 24, no. 4, avg. 2009, str. 937-948)
    Type of material - article, component part ; adult, serious
    Publish date - 2009
    Language - english
    COBISS.SI-ID - 4775194

    Link(s):

    http://informahealthcare.com/doi/abs/10.1080/14756360802519327
    DOI

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