Applicability domain for classification problems

by Sushko, Iurii, Novotarskyi, S, Pandey, AK, Körner, R, Tetko, Igor
Published 2010

In silico pK(a) prediction

by Körner, Robert, Sushko, Iurii, Novotarskyi, Sergii, Tetko, Igor V
Published 2012

Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

by Novotarskyi, Sergii, Sushko, Iurii, Koerner, Robert, Tetko, Igor V
Published 2013

Classification of CYP450 1A2 inhibitors using PubChem data

by Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Pandey, AK, Tetko, Igor
Published 2010

ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

by Sushko, Iurii, Salmina, Elena, Potemkin, Vladimir A., Poda, Gennadiy, Tetko, Igor V.
Published 2012

QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

by Abdelaziz, Ahmed, Sushko, Iurii, Teetz, Wolfram, Körner, Robert, Novotarskyi, Sergii, Tetko, Igor V
Published 2012

OCHEM - on-line CHEmical database & modeling environment

by Novotarskyi Sergii, Sushko Iurii, Körner R, Kumar Anil, Rupp Matthias, Prokopenko VV, Tetko Igor
Published 2010-05-01

OCHEM - on-line CHEmical database & modeling environment

by Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Kumar, Anil Pandey, Rupp, Matthias, Prokopenko, VV, Tetko, Igor
Published 2010

Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

by Tetko, Igor V., Novotarskyi, Sergii, Sushko, Iurii, Ivanov, Vladimir, Petrenko, Alexander E., Dieden, Reiner, Lebon, Florence, Mathieu, Benoit
Published 2013

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

by Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.
Published 2011