Applicability domain for classification problems

Tekijä Sushko, Iurii, Novotarskyi, S, Pandey, AK, Körner, R, Tetko, Igor
Julkaistu 2010

In silico pK(a) prediction

Tekijä Körner, Robert, Sushko, Iurii, Novotarskyi, Sergii, Tetko, Igor V
Julkaistu 2012

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

Tekijä Novotarskyi, Sergii, Sushko, Iurii, Koerner, Robert, Tetko, Igor V
Julkaistu 2013

Classification of CYP450 1A2 inhibitors using PubChem data

Tekijä Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Pandey, AK, Tetko, Igor
Julkaistu 2010

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

Tekijä Sushko, Iurii, Salmina, Elena, Potemkin, Vladimir A., Poda, Gennadiy, Tetko, Igor V.
Julkaistu 2012

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

Tekijä Abdelaziz, Ahmed, Sushko, Iurii, Teetz, Wolfram, Körner, Robert, Novotarskyi, Sergii, Tetko, Igor V
Julkaistu 2012

OCHEM - on-line CHEmical database & modeling environment

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

OCHEM - on-line CHEmical database & modeling environment

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

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

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

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

Tekijä 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.
Julkaistu 2011