A 3D-QSAR-driven approach to binding mode and affinity prediction

Paolo Tosco, Thomas Balle

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    33 Citationer (Scopus)

    Abstract

    A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure-activity relationships (3D-QSAR) and does not require structural knowledge of the binding site. Candidate alignments are automatically built and ranked according to a consensus scoring function. 3D-QSAR analysis based on the selected binding mode enables affinity prediction of new drug candidates having less than 10 rotatable bonds.
    OriginalsprogEngelsk
    TidsskriftJournal of Chemical Information and Modeling
    Vol/bind52
    Udgave nummer2
    Sider (fra-til)302-307
    ISSN1549-9596
    DOI
    StatusUdgivet - 2012

    Emneord

    • Det tidligere Farmaceutiske Fakultet

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