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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: gasteiger j. 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
Enabling the exploration of biochemical pathways.
Reitz M, Sacher O, Tarkhov A, Trumbach D, Gasteiger J. Reitz M, et al. Among authors: gasteiger j. Org Biomol Chem. 2004 Nov 21;2(22):3226-37. doi: 10.1039/B410949J. Epub 2004 Oct 22. Org Biomol Chem. 2004. PMID: 15534700
QSAR modeling: where have you been? Where are you going to?
Cherkasov A, Muratov EN, Fourches D, Varnek A, Baskin II, Cronin M, Dearden J, Gramatica P, Martin YC, Todeschini R, Consonni V, Kuz'min VE, Cramer R, Benigni R, Yang C, Rathman J, Terfloth L, Gasteiger J, Richard A, Tropsha A. Cherkasov A, et al. Among authors: gasteiger j. J Med Chem. 2014 Jun 26;57(12):4977-5010. doi: 10.1021/jm4004285. Epub 2014 Jan 6. J Med Chem. 2014. PMID: 24351051 Free PMC article.
87 results