How Accurately Can We Predict the Melting Points of Drug-like Compounds?
Tetko, Igor V, Sushko, Yurii, Novotarskyi, Sergii, Patiny, Luc, Kondratov, Ivan, Petrenko, Alexander E, Charochkina, Larisa, Asiri, Abdullah M
Published in Journal of chemical information and modeling (22.12.2014)
Published in Journal of chemical information and modeling (22.12.2014)
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Journal Article
Applicability domain for in silico models to achieve accuracy of experimental measurements
Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Kovalishyn, Vasily V., Prokopenko, Volodymyr V., Tetko, Igor V.
Published in Journal of chemometrics (01.03.2010)
Published in Journal of chemometrics (01.03.2010)
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Journal Article
Conference Proceeding
Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing
Abdelaziz, Ahmed, Sushko, Yurii, Novotarskyi, Sergii, Körner, Robert, Brandmaier, Stefan, Tetko, Igor V
Published in Combinatorial chemistry & high throughput screening (01.01.2015)
Published in Combinatorial chemistry & high throughput screening (01.01.2015)
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Journal Article
Classification of CYP450 1A2 inhibitors using PubChem data
Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Pandey, AK, Tetko, Igor
Published in Journal of cheminformatics (04.05.2010)
Published in Journal of cheminformatics (04.05.2010)
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Journal Article
OCHEM - on-line CHEmical database & modeling environment
Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Kumar, Anil Pandey, Rupp, Matthias, Prokopenko, VV, Tetko, Igor
Published in Journal of cheminformatics (04.05.2010)
Published in Journal of cheminformatics (04.05.2010)
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Journal Article
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.
Published in Journal of computer-aided molecular design (01.06.2011)
Published in Journal of computer-aided molecular design (01.06.2011)
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Journal Article
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank‑I Model
Novotarskyi, Sergii, Abdelaziz, Ahmed, Sushko, Yurii, Körner, Robert, Vogt, Joachim, Tetko, Igor V
Published in Chemical research in toxicology (16.05.2016)
Published in Chemical research in toxicology (16.05.2016)
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Journal Article
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
Published in Journal of chemical information and modeling (27.12.2010)
Published in Journal of chemical information and modeling (27.12.2010)
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Journal Article
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
Published in Journal of chemical information and modeling (26.08.2013)
Published in Journal of chemical information and modeling (26.08.2013)
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Journal Article
In silico pK a prediction
Körner, Robert, Sushko, Iurii, Novotarskyi, Sergii, Tetko, Igor V
Published in Journal of cheminformatics (01.05.2012)
Published in Journal of cheminformatics (01.05.2012)
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Journal Article
The QSPR-THESAURUS: The Online Platform of the CADASTER Project
Brandmaier, Stefan, Peijnenburg, Willie, Durjava, Mojca K., Kolar, Boris, Gramatica, Paola, Papa, Ester, Bhhatarai, Barun, Kovarich, Simona, Cassani, Stefano, Roy, Partha Pratim, Rahmberg, Magnus, Öberg, Tomas, Jeliazkova, Nina, Golsteijn, Laura, Comber, Mike, Charochkina, Larisa, Novotarskyi, Sergii, Sushko, Iurii, Abdelaziz, Ahmed, D'Onofrio, Elisa, Kunwar, Prakash, Ruggiu, Fiorella, Tetko, Igor V.
Published in Alternatives to laboratory animals (01.03.2014)
Published in Alternatives to laboratory animals (01.03.2014)
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Journal Article
In silico pKa prediction
Körner, Robert, Sushko, Iurii, Novotarskyi, Sergii, Tetko, Igor V
Published in Journal of cheminformatics (01.05.2012)
Published in Journal of cheminformatics (01.05.2012)
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Journal Article
In silico pKaprediction
Körner, Robert, Sushko, Iurii, Novotarskyi, Sergii, Tetko, Igor V
Published in Journal of cheminformatics (01.05.2012)
Published in Journal of cheminformatics (01.05.2012)
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Journal Article