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Virtual Generation of Agents against Mycobacterium tuberculosis. A QSAR Study

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    0166933 - UCHP-M 20030251 RIV NL eng J - Journal Article
    Besalú, E. - Ponec, Robert - de Julián-Ortiz, J. V.
    Virtual Generation of Agents against Mycobacterium tuberculosis. A QSAR Study.
    Molecular Diversity. Roč. 6, - (2003), s. 107-120. ISSN 1381-1991
    Institutional research plan: CEZ:AV0Z4072921
    Keywords : cross-validation * linear models * virtual molecular libraries
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 4.444, year: 2001

    A QASAR approach based on the use of various topological indices as new theoretical molecular descriptors was applied to the study of a set of 64 anti-tuberculosis agents involvinf the substituted benzoxazines and phenylquinazolines. The resulting model was subsequently applied to a wider virtual molecular library, which, together with the original set of 64 molecules with known activities another 512 molecules for which the predictions were made.
    Permanent Link: http://hdl.handle.net/11104/0064041