3D-molecular descriptors in quantitative structure-selectivity (QSSR), structure-retention (QSRR) and structure-activity (QSAR) relationships

    Project Details


    Quantitative structure-selectivity (QSSR), structure-retention (QSRR) and structure-activity (QSAR) relationships relate the chromatographic or enantioselectivity of molecules, the chromatographic retention and the biological activity, respectively, to molecular descriptors.
    The goal of this project is to study the utility of 3D-descriptors, and more specific the WHIM (Weighted Holistic Invariant Molecular) descriptors and the GETAWAY (Geometry, Topology and Atom-Weights AssemblY) descriptors for QSSR, QSRR and QSAR modeling. 3D-descriptors are calculated from a geometrical representation of the molecule. Such a representation considers the molecule as a rigid object in space which makes it possible to describe the global 3D-molecular structure.
    In the study of QSSR it will be tried to predict the selectivity of (chiral) molecules on chromatographic and electrophoretic systems. In QSRR, the prediction of retention on different chromatographic systems will be studied. For QSAR there will be looked at the permeation of drug-molecules through biological membranes.
    Effective start/end date1/10/0330/09/04

    Flemish discipline codes

    • Mathematical sciences
    • Pharmaceutical sciences
    • Chemical sciences


    • WHIM-descriptors
    • 3D-molecular descriptors
    • GETAWAY-descriptors
    • QSSR
    • QSRR
    • QSAR