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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
Sushko I, Novotarskyi S, Körner 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. Sushko I, et al. Among authors: korner r. J Comput Aided Mol Des. 2011 Jun;25(6):533-54. doi: 10.1007/s10822-011-9440-2. Epub 2011 Jun 10. J Comput Aided Mol Des. 2011. PMID: 21660515 Free PMC article.
Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.
Sushko I, Novotarskyi S, Körner R, Pandey AK, Cherkasov A, Li J, Gramatica P, Hansen K, Schroeter T, Müller KR, Xi L, Liu H, Yao X, Öberg T, Hormozdiari F, Dao P, Sahinalp C, Todeschini R, Polishchuk P, Artemenko A, Kuz'min V, Martin TM, Young DM, Fourches D, Muratov E, Tropsha A, Baskin I, Horvath D, Marcou G, Muller C, Varnek A, Prokopenko VV, Tetko IV. Sushko I, et al. Among authors: korner r. J Chem Inf Model. 2010 Dec 27;50(12):2094-111. doi: 10.1021/ci100253r. Epub 2010 Oct 29. J Chem Inf Model. 2010. PMID: 21033656
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
Novotarskyi S, Abdelaziz A, Sushko Y, Körner R, Vogt J, Tetko IV. Novotarskyi S, et al. Among authors: korner r. Chem Res Toxicol. 2016 May 16;29(5):768-75. doi: 10.1021/acs.chemrestox.5b00481. Epub 2016 Apr 27. Chem Res Toxicol. 2016. PMID: 27120770 Free PMC article.
Predicting the pKa of small molecule.
Rupp M, Körner R, Tetko IV. Rupp M, et al. Among authors: korner r. Comb Chem High Throughput Screen. 2011 Jun 1;14(5):307-27. doi: 10.2174/138620711795508403. Comb Chem High Throughput Screen. 2011. PMID: 21470178 Review.
Graph-based molecular alignment (GMA).
Marialke J, Körner R, Tietze S, Apostolakis J. Marialke J, et al. Among authors: korner r. J Chem Inf Model. 2007 Mar-Apr;47(2):591-601. doi: 10.1021/ci600387r. J Chem Inf Model. 2007. PMID: 17381175
110 results