PUBLICATIONS
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)
