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About orthogonal descriptors in QSPR/QSAR theories

Abstract:

By means of linear algebra we develop several useful mathematical expressions for multivariate linear regression that are suitable for-QSPR/QSAR theory. Our equations reveal the effect of adding or subtracting orthogonal molecular descriptors and may be useful for the construction of optimal QSPR/QSAR models. We illustrate the application of our equations by means of three simple test cases studied earlier by other authors.

Año de publicación:

2004

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Relación cuantitativa estructura-actividad

    Áreas temáticas:

    • Química analítica
    • Química física
    • Química orgánica

    Contribuidores:

    Castro E.A.Castro E.A.
    Pablo R. DuchowiczPablo R. Duchowicz
    Fernandez F.M.Fernandez F.M.