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1
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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2
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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3
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Tetko, Igor V ; Sushko, Iurii ; Pandey, Anil Kumar ; Zhu, Hao ; Tropsha, Alexander ; Papa, Ester ; Öberg, Tomas ; Todeschini, Roberto ; Fourches, Denis ; Varnek, Alexandre

Journal of Chemical Information and Modeling, 2008-09-22, Vol.48 (9), p.1733-1746 [Peer Reviewed Journal]

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4
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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5
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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6
Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection
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Article
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Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

Tetko, Igor V ; Sushko, Iurii ; Pandey, Anil Kumar ; Zhu, Hao ; Tropsha, Alexander ; Papa, Ester ; Öberg, Tomas ; Todeschini, Roberto ; Fourches, Denis ; Varnek, Alexandre

Journal of chemical information and modeling, 2008-09-22, Vol.48 (9), p.1733-1746 [Peer Reviewed Journal]

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7
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection
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Text Resource
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Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

Tetko, Igor V ; Sushko, Iurii ; Pandey, Anil Kumar ; Zhu, Hao ; Tropsha, Alexander ; Papa, Ester ; Öberg, Tomas ; Todeschini, Roberto ; Fourches, Denis ; Varnek, Alexandre

Journal of chemical information and modeling, 2008, Vol.48 (9), p.1733

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8
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
Material Type:
Text Resource
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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, Vol.50 (12), p.2094

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