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Molecular quantum similarity and the fundamentals of QSAR

Abstract:

A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples. The practical part, based on the well-known Crammer 31 steroids set, covers approximate quantum similarity calculations, molecular superposition, and statistics. In this way, the reader will find both basic general information and applicability of quantum similarity.

Año de publicación:

2002

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Relación cuantitativa estructura-actividad

    Áreas temáticas:

    • Farmacología y terapéutica
    • Química física
    • Química analítica

    Contribuidores:

    Amat L.Amat L.
    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Besalu E.Besalu E.
    Gironés X.Gironés X.