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Herein, we propose an approach combining several classification and chemography methods to be able to predict chemical liabilities and to interpret obtained results in the context of impact of structural changes of compounds on their pharmacological profile. To our knowledge for the first time, the supervised extension of Generative Topographic Mapping is proposed as an effective new chemography method. New approach for mapping new data using supervised Isomap without re-building models from the scratch has been proposed. Two approaches for estimation of model\u2019s applicability domain are used in our study to our knowledge for the first time in chemoinformatics. The structural alerts responsible for the negative characteristics of pharmacological profile of chemical compounds has been found as a result of model interpretation.<\/jats:p>","DOI":"10.1186\/1758-2946-6-20","type":"journal-article","created":{"date-parts":[[2014,5,7]],"date-time":"2014-05-07T23:02:21Z","timestamp":1399503741000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Supervised extensions of chemography approaches: case studies of chemical liabilities assessment"],"prefix":"10.1186","volume":"6","author":[{"given":"Svetlana I","family":"Ovchinnikova","sequence":"first","affiliation":[]},{"given":"Arseniy A","family":"Bykov","sequence":"additional","affiliation":[]},{"given":"Aslan Yu","family":"Tsivadze","sequence":"additional","affiliation":[]},{"given":"Evgeny P","family":"Dyachkov","sequence":"additional","affiliation":[]},{"given":"Natalia V","family":"Kireeva","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2014,5,7]]},"reference":[{"key":"593_CR1","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1038\/nrd3078","volume":"9","author":"SM Paul","year":"2010","unstructured":"Paul SM, Mytelka DS, Dunwiddie CT, Persinger CC, Munos BH, Lindborg SR, Schacht AL: How to improve R&D productivity: the pharmaceutical industry\u2019s grand challenge. 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