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Опубликовано 2014-03-15 Опубликовано на SciPeople2014-07-08 13:51:41 ЖурналChemistry of Heterocyclic Compounds

Prediction of the biological activity spectra of organic compounds using the PASS online web resource
Filimonov D.A., Lagunin A.A., Gloriozova T.A., Rudik A.V., Druzhilovskii D.S., Pogodin P.V., Poroikov V.V. / Vladimir Poroikov
Chemistry of Heterocyclic Compounds, 2014, 50 (3), 444-457.
Аннотация The freely accessible web resource PASS Online is presented. This resource is designed for the prediction of the biological activity spectra of organic compounds based on their structural formulas for more than 4000 types of biological activity with average accuracy above 95% (http://www.way2drug.com/passonline). The prediction is based on an analysis of the structure-activity relationships in the training set containing information on the structure and biological activity of more than 300000 organic compounds. The possibilities and limitations of this approach are described. Recommendations are given for interpreting the prediction results. Examples are given for the practical use of the PASS Online web resource in order to establish priorities for chemical synthesis and biological testing of substances on the basis of prediction results. The further trends are considered for the using PASS Online as an Internet platform for joint projects of academic researchers for the search and development of new pharmaceutical agents.

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