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Information × Registration Number 0207U002809, 0106U003257 , R & D reports Title Elaboration of the Hierarchical System for Prediction and Designing of the new Substances and Materials Using Modern Computer Technologies. popup.stage_title Head Muratov E.N., Registration Date 16-02-2007 Organization A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine popup.description2 The hierarchic system of quantitative structure-activity relationship analysis on the base of simplex representation of molecular structure has been developed and realized as software. The developed method successfully applied for the decision of "structure-antiherpetic activity" task. On the base of the obtained models the structural factors having positive or negative influence on the antiherpetic activity have been determined. The ways of subsequent compounds optimization are offered for the obtaining of highly effective antiherpetic agents. As a result of virtual screening using obatined models three structures are selected. The high predicted values of theirs activity are confirmed experimentally. Product Description popup.authors popup.nrat_date 2020-04-02 Close