Articles

Thormann M, Traube N, Yehia, N, Koestler, R, Galabova G, MacAulay, N, Toft-Bertelsen, T L; Toward New AQP4 Inhibitors: ORI-TRN-002; Int. J. Mol. Sci., 25(2), 924, 2024

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Klamt A, Thormann M, Wichmann K, Tosco P; COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles; J. Chem. Inf. Model., 52 (8), pp 2157–2164, 2012

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Thormann M, Klamt A, Wichmann K; COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities; J. Chem. Inf. Model., 52 (8), pp 2149–2156, 2012

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Klamt A, Wichmann K, Thormann M; COSMOsim3D for drug-similarity, alignment, and molecular field analysis; Journal of Cheminformatics 2012, 4(Suppl 1):P18, 2012

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Nolte T, Zadeh-Khorasani M, Safarov O, Rueff F, Varga R, Herbach N, Wanke R, Wollenberg A, Mueller T, Gropp R, Wolf E, Siebeck M; Induction of Oxazolone Mediated Features of Atopic Dermatitis in NOD-scid IL2R γnull Mice Engrafted with Human Peripheral Blood Mononuclear Cells; DMM Advance Online Articles, 2012 

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Cincilla G, Thormann M, Pons, M; Structuring Chemical Space: Similarity-Based Characterization of the PubChem Database; Molecular Informatics; 1-2, 37-49, 2010.

Thormann M, Vidal D, Almstetter M, Pons M; Nomen Est Omen: Quantitative Prediction of Molecular Properties Directly from IUPAC Names; The Open Applied Informatics Journal; 1 (1), 28-32, 2007.

Vidal D, Blobel J, Perez Y, Thormann M, Pons M; Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase; European Journal of Medicinal Chemistry; 42 (8), 1102-1108, 2007.

Vidal D, Thormann M, Pons M.; A novel search engine for virtual screening of very large databases.; J Chem Inf Model. 46 (2), 836 -843, 2006.

Thormann, M, Klamt, A, Hornig M, Almstetter M.; COSMOsim: Bioisosteric similarity based on COSMO-RS s-profiles.; J Chem Inf Model. 64 (3), 1040-1053, 2006.

Bender, A, Klamt, A, Wichmann, K, Thormann, M, Glen, RC.; Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP); Lect. Notes Comput. Sci 2005 (3695) 175 - 185.

Vidal D, Thormann M, Pons M.; LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities; J Chem Inf Model. 2005 Mar-Apr;45(2):386-93.

Brauer S, Almstetter M, Antuch W, Behnke D, Taube R, Furer P, Hess S.; Evolutionary chemistry approach toward finding novel inhibitors of the type 2 diabetes target glucose-6-phosphate translocase.; J Comb Chem. 2005 Mar-Apr;7(2):218-26.

Yehia N, Antuch W, Beck B, Hess S, Schauer-Vukasinovic V, Almstetter M, Furer P, Herdtweck E, Domling A.; Novel nonpeptidic inhibitors of HIV-1 protease obtained via a new multicomponent chemistry strategy.; Bioorg Med Chem Lett. 2004 Jun 21;14(12):3121-5.

Douangamath A, Dale GE, D'Arcy A, Almstetter M, Eckl R, Frutos-Hoener A, Henkel B, Illgen K, Nerdinger S, Schulz H, Mac Sweeney A, Thormann M, Treml A, Pierau S, Wadman S, Oefner C.; Crystal structures of Staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate. ; J Med Chem. 2004 Mar 11;47(6):1325-8.

Kolb J, Beck B, Almstetter M, Heck S, Herdtweck E, Domling A.; New MCRs: the first 4-component reaction leading to 2,4-disubstituted thiazoles.; Mol Divers. 2003;6(3-4):297-313.

Oefner C, Douangamath A, D'Arcy A, Hafeli S, Mareque D, Mac Sweeney A, Padilla J, Pierau S, Schulz H, Thormann M, Wadman S, Dale GE.; The 1.15A crystal structure of the Staphylococcus aureus methionyl-aminopeptidase and complexes with triazole based inhibitors.; J Mol Biol. 2003 Sep 5;332(1):13-21.

Thormann, M, Pons, M; Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms; Journal of Computational Chemistry Volume 22, Issue 16 , Pages 1971 – 1982.

Weber, L.; Illgen, K.; Almstetter, M.; Discovery of New Multi Component Reactions with Combinatorial Methods.; Synlett 1999, No. 3, 366–374.

Diversity in Very Large Libraries; L. Weber, M. Almstetter. In Molecular Diversity in Drug Design. Edited by Philip M. Dean and Richard A. Lewis Kluwer Academic Publishers. 1999.

Ugi I., Almstetter M., Gruber B. and Doemling A., M MCR X. Important Aspects for Automating Preparative Chemistry. Microreact. Technol. Proc. Int. Conf., 1st, 1998, 190-194. Ed. Ehrfeld, W. Springer, Berlin.

Ugi I., Almstetter M., Gruber B. and Heilingbrunner M. MCR. XII. Efficient Development of New Drugs by Online Optimization of Molecular Libraries. Microreact. Technol. Proc. Int. Conf., 1st, 1998, 190-194. Ed. Ehrfeld, W. Springer, Berlin.

I.Ugi, A.Dömling, B.Gruber, M.Almstetter, "Multicomponent Reactions and Their Libraries - A New Approach to Preparative Organic Chemistry", Croatica Chemica Acta, 70/2,631-647 (1997)