Reference

If you intent to cite OCHEM in your publications, please use the following reference:

Sushko I, Novotarskyi S, K├Ârner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, Grishina M, Gasteiger J, Schwab C, Baskin II, Palyulin VA, Radchenko EV, Welsh WJ, Kholodovych V, Chekmarev D, Cherkasov A, Aires-de-Sousa J, Zhang QY, Bender A, Nigsch F, Patiny L, Williams A, Tkachenko V, Tetko IV.

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

J Comput Aided Mol Des. 2011; 25(6):533-54

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In case you are using the ToxAlerts, the database for toxicological structure alerts, please also use the following reference:

Sushko I, Salmina E, Potemkin VA, Poda G, Tetko IV.

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

J Chem Inf Model. 2012 Aug 27;52(8):2310-6

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If you use OCHEM to model non-additive mixtures, please provide the following reference in your work:

Ioana Oprisiu, Sergii Novotarskyi and Igor V Tetko

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

J Cheminform. 2013 Jan 15;5(1):4

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In case you use the OCHEM platform to model dimethyl sulfoxide solubility (DMSO), please provide the following reference in your work:

Tetko IV, Novotarskyi S, Sushko I, Ivanov V, Petrenko AE, Dieden R, Lebon F and Mathieu B

Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions.

J Chem Inf Model. 2013 Aug 26;53(8):1990-2000

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Thank you!

Sincerely,
OCHEM Team



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