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

Tetko, Igor V ; Novotarskyi, Sergii ; Sushko, Iurii ; Ivanov, Vladimir ; Petrenko, Alexander E ; Dieden, Reiner ; Lebon, Florence ; Mathieu, Benoit

Journal of chemical information and modeling, 2013-08-26, Vol.53 (8), p.1990-2000 [Peer Reviewed Journal]

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

Sushko, Iurii ; Salmina, Elena ; Potemkin, Vladimir A ; Poda, Gennadiy ; Tetko, Igor V

Journal of chemical information and modeling, 2012-08-27, Vol.52 (8), p.2310-2316 [Peer Reviewed Journal]

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

Novotarskyi, Sergii ; Sushko, Iurii ; Koerner, Robert ; Tetko, Igor V

Journal of cheminformatics, 2013-03, Vol.5 (S1), p.P23-P23 [Peer Reviewed Journal]

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

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

Journal of computer-aided molecular design, 2011-06-10, Vol.25 (6), p.533-554 [Peer Reviewed Journal]

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5
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”
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QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

Abdelaziz, Ahmed ; Sushko, Iurii ; Teetz, Wolfram ; Körner, Robert ; Novotarskyi, Sergii ; Tetko, Igor V

Journal of cheminformatics, 2012-12, Vol.4 (S1), p.P62-P62 [Peer Reviewed Journal]

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6
In silico pKa prediction
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In silico pKa prediction

Körner, Robert ; Sushko, Iurii ; Novotarskyi, Sergii ; Tetko, Igor

Journal of Cheminformatics, 2012-05-01, Vol.4 Suppl 1, p.P55-P55 [Peer Reviewed Journal]

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7
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Sushko, Iurii ; Novotarskyi, Sergii ; Körner, Robert ; Pandey, Anil Kumar ; Cherkasov, Artem ; Li, Jiazhong ; Gramatica, Paola ; Hansen, Katja ; Schroeter, Timon ; Müller, Klaus-Robert ; Xi, Lili ; Liu, Huanxiang ; Yao, Xiaojun ; Öberg, Tomas ; Hormozdiari, Farhad ; Dao, Phuong ; Sahinalp, Cenk ; Todeschini, Roberto ; Polishchuk, Pavel ; Artemenko, Anatoliy ; Kuz’min, Victor ; Martin, Todd M ; Young, Douglas M ; Fourches, Denis ; Muratov, Eugene ; Tropsha, Alexander ; Baskin, Igor ; Horvath, Dragos ; Marcou, Gilles ; Muller, Christophe ; Varnek, Alexander ; Prokopenko, Volodymyr V ; Tetko, Igor V

Journal of chemical information and modeling, 2010-12-27, Vol.50 (12), p.2094-2111 [Peer Reviewed Journal]

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8
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition
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A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition

Novotarskyi, Sergii ; Sushko, Iurii ; Körner, Robert ; Pandey, Anil Kumar ; Tetko, Igor V

Journal of chemical information and modeling, 2011-06-27, Vol.51 (6), p.1271-1280 [Peer Reviewed Journal]

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9
Classification of CYP450 1A2 inhibitors using PubChem data
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Classification of CYP450 1A2 inhibitors using PubChem data

Novotarskyi, Sergii ; Sushko, Iurii ; Körner, R ; Pandey, AK ; Tetko, Igor

Journal of cheminformatics, 2010-05, Vol.2 (S1), p.1-1 [Peer Reviewed Journal]

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10
Applicability domain for classification problems
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Applicability domain for classification problems

Sushko, Iurii ; Novotarskyi, S ; Pandey, AK ; Körner, R ; Tetko, Igor

Journal of cheminformatics, 2010-05, Vol.2 (S1), p.1-1 [Peer Reviewed Journal]

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