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Kemijski inštitut, Ljubljana (KILJ)
  • Counter-propagation artificial neural network as a tool for the independent variable selection : structure-mutagenicity study on aromatic amines
    Jezierska, Aneta ; Vračko, Marjan ; Basak, Subhash C.
    The counter-propagation artificial neural network (CP ANN) technique was applied for the independent variable selection and for structure-mutagenic potency modeling on a set of 95 aromatic and ... heteroaromatic amines with biological activity investigated experimentally by an in vitro assay. The molecular structures were represented by 275 independent variables classified as topostructural, topochemical, geometrical and quantum-chemical descriptors.As a result of the neural network modeling, the following descriptors were found to be the most important for structure-activity relationshipČ 5Ž -path connectivity index of order h = 5, 3ŽbC-bond cluster connectivity index of order h = 3, JB-Balabanćs J index based on bond types, SHSNH2-electrotopological state index values for atoms, phia-flexibility index(Žp1 * Žp2žnvx), IC0-mean information content or complexity of a graph based on the 0 order neighborhood of vertices in a hydrogen-filled graph and ELUMO. The leave one out (LOO) method was used in order to test and select themodels for mutagenicity prediction. The statistical parameters for the 7-descriptors model are RModel = 0.96 and Rcv = 0.85, respectively. In the next step, the number of variables was reduced and the 4-descriptors model wasfound (RModel = 0.95 and Rcv = 0.85) and classified as the best one.
    Vir: Molecular diversity. - ISSN 1381-1991 (Vol. 8, no. 4, 2004, str. 371-377)
    Vrsta gradiva - članek, sestavni del
    Leto - 2004
    Jezik - angleški
    COBISS.SI-ID - 3168794

vir: Molecular diversity. - ISSN 1381-1991 (Vol. 8, no. 4, 2004, str. 371-377)

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