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The eTOX data-sharing project to advance in silico drug-induced toxicity prediction.
Int J Mol Sci. 2014 Nov 14;15(11):21136-54. doi: 10.3390/ijms151121136.
Int J Mol Sci. 2014.
PMID: 25405742
Free PMC article.
Inroads to predict in vivo toxicology-an introduction to the eTOX Project.
Briggs K, Cases M, Heard DJ, Pastor M, Pognan F, Sanz F, Schwab CH, Steger-Hartmann T, Sutter A, Watson DK, Wichard JD.
Briggs K, et al. Among authors: schwab ch.
Int J Mol Sci. 2012;13(3):3820-3846. doi: 10.3390/ijms13033820. Epub 2012 Mar 21.
Int J Mol Sci. 2012.
PMID: 22489185
Free PMC article.
Review.
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Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.
Sanz F, Carrió P, López O, Capoferri L, Kooi DP, Vermeulen NP, Geerke DP, Montanari F, Ecker GF, Schwab CH, Kleinöder T, Magdziarz T, Pastor M.
Sanz F, et al. Among authors: schwab ch.
Mol Inform. 2015 Jun;34(6-7):477-84. doi: 10.1002/minf.201400193. Epub 2015 Jun 11.
Mol Inform. 2015.
PMID: 27490391
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Decision support systems for chemical structure representation, reaction modeling, and spectra simulation.
Gasteiger J, Bauerschmidt S, Burkard U, Hemmer MC, Herwig A, Von Homeyer A, Höllering R, Kleinöder T, Kostka T, Schwab C, Selzer P, Steinhauer L.
Gasteiger J, et al.
SAR QSAR Environ Res. 2002 Mar;13(1):89-110. doi: 10.1080/10629360290002253.
SAR QSAR Environ Res. 2002.
PMID: 12074394
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Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors.
Renner S, Schwab CH, Gasteiger J, Schneider G.
Renner S, et al. Among authors: schwab ch.
J Chem Inf Model. 2006 Nov-Dec;46(6):2324-32. doi: 10.1021/ci050075s.
J Chem Inf Model. 2006.
PMID: 17125176
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New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling.
Yang C, Tarkhov A, Marusczyk J, Bienfait B, Gasteiger J, Kleinoeder T, Magdziarz T, Sacher O, Schwab CH, Schwoebel J, Terfloth L, Arvidson K, Richard A, Worth A, Rathman J.
Yang C, et al. Among authors: schwab ch.
J Chem Inf Model. 2015 Mar 23;55(3):510-28. doi: 10.1021/ci500667v. Epub 2015 Feb 19.
J Chem Inf Model. 2015.
PMID: 25647539
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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.
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.
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Second-generation de novo design: a view from a medicinal chemist perspective.
Zaliani A, Boda K, Seidel T, Herwig A, Schwab CH, Gasteiger J, Claussen H, Lemmen C, Degen J, Pärn J, Rarey M.
Zaliani A, et al. Among authors: schwab ch.
J Comput Aided Mol Des. 2009 Aug;23(8):593-602. doi: 10.1007/s10822-009-9291-2. Epub 2009 Jun 27.
J Comput Aided Mol Des. 2009.
PMID: 19562260
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