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Molecular quantum similarity-based QSARs for binding affinities of several steroid sets

Abstract:

The application of Molecular Quantum Similarity Measures (MQSM) to correlate biological activities for three different sets of steroids is reported. A general protocol for the generation of descriptors is detailed, thus covering molecular superposition, electronic density fitting, and quantum similarity calculation issues. Satisfactory Quantitative Structure-Activity Relationship (QSAR) models (r2 ε [0.69,0.94] and q2 ε [0.59,0.73]), comparable to previous studies, are obtained in all cases, where steroid binding affinities to different enzymes are studied. In this work, MQSM, properly scaled using Carbó Index, are related to activity using a Partial Least Squares routine.

Año de publicación:

2002

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Relación cuantitativa estructura-actividad

    Áreas temáticas:

    • Química orgánica
    • Derecho laboral, social, educativo y cultural
    • Farmacología y terapéutica

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Gironés X.Gironés X.