Title
Primenenie kernelmetodov v zadache strukturasvoystvo: Prognozirovanie svoystv i biologicheskoy aktivnosti khimicheskikh soedin,Used
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Predlozhen metod adaptivnogo opisaniya molekul obuchayushchey vyborki v zadache strukturasvoystvo, osnovannyy na vybore deskriptorov, pozvolyayushchikh ispol'zovat' predvaritel'nye znaniya o strukture soedineniy, a takzhe posledovatel'no uslozhnyat' metod deskriptornogo opisaniya dlya polucheniya bolee podrobnoy informatsii ob ob"ektakh obuchayushchey vyborki. Privedeno opisanie kernelpodkhoda k zadache raspoznavaniya obrazov i ego primenenie k resheniyu zadachi strukturasvoystvo. Pokazana teoreticheskaya obosnovannost' i prognosticheskaya ustoychivost' modeley, postroennykh na osnove kernelmetodov. Razrabotan metod resheniya zadachi strukturasvoystvo, osnovannyy na ispol'zovanii klasternogo analiza na etape poiska funktsional'noy zavisimosti. Privedeny rezul'taty provedeniya vychislitel'nykh eksperimentov na ryade khimicheskikh soedineniy soedineniy s tsel'yu predskazaniya khimicheskikh svoystv i biologicheskoy aktivnosti.
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