Publications
Showing entries 161 - 180 out of 232
2010
Schuster D, Spetea M, Music M, Rief S, Fink M, Kirchmair J et al. Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors. Bioorganic & Medicinal Chemistry. 2010 Jul 15;18(14):5071-5080. doi: 10.1016/j.bmc.2010.05.071
Chimenti F, Secci D, Bolasco A, Chimenti P, Granese A, Carradori S et al. Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors. Bioorganic & Medicinal Chemistry. 2010 Jul 15;18(14):5063-5070. doi: 10.1016/j.bmc.2010.05.070
Langer T. Pharmacophores in Drug Research. Molecular Informatics. 2010 Jul;29(6-7):470-475. doi: 10.1002/minf.201000022
Nashev LG, Schuster D, Laggner C, Sodha S, Langer T, Wolber G et al. The UV-filter benzophenone-1 inhibits 17 beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals. Biochemical Pharmacology. 2010 Apr 15;79(8):1189-1199. doi: 10.1016/j.bcp.2009.12.005
Schuster D, Kern L, Hristozov DP, Terfloth L, Bienfait B, Laggner C et al. Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors. Combinatorial Chemistry & High Throughput Screening. 2010 Jan;13(1):54-66. doi: 10.2174/138620710790218212
Seidel T, Ibis G, Bendix F, Wolber G. Strategies for 3D pharmacophore-based virtual screening. Drug Discovery Today: Technologies. 2010;7(4):e221-e228. doi: 10.1016/j.ddtec.2010.11.004
2009
Langer T, Hoffmann R, Bryant S, Lesur B. Hit finding: towards 'smarter' approaches. Current Opinion in Pharmacology. 2009 Oct;9(5):589-593. doi: 10.1016/j.coph.2009.06.001
Maccari R, Ottana R, Ciurleo R, Paoli P, Manao G, Camici G et al. Structure-Based Optimization of Benzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B and Low Molecular Weight Protein Tyrosine Phosphatase. ChemMedChem: chemistry enabling drug discovery. 2009 Jun;4(6):957-962. doi: 10.1002/cmdc.200800427
Forghieri M, Laggner C, Paoli P, Langer T, Manao G, Camici G et al. Synthesis, activity and molecular modeling of a new series of chromones as low molecular weight protein tyrosine phosphatase inhibitors. Bioorganic & Medicinal Chemistry. 2009 Apr 1;17(7):2658-2672. doi: 10.1016/j.bmc.2009.02.060
Spitzer GM, Wellenzohn B, Markt P, Kirchmair J, Langer T, Liedl KR. Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds. Journal of Chemical Information and Modeling. 2009 Apr;49(4):1063-1069. doi: 10.1021/ci800455f
Ottana R, Maccari R, Ciurleo R, Paoli P, Jacomelli M, Manao G et al. 5-Arylidene-2-phenylimino-4-thiazolidinones as PTP1B and LMW-PTP inhibitors. Bioorganic & Medicinal Chemistry. 2009 Mar 1;17(5):1928-1937. doi: 10.1016/j.bmc.2009.01.044
Rollinger JM, Schuster D, Danzi B, Schwaiger S, Markt P, Schmidtke M et al. Erratum: In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruto graveolens L. Planta Medica: natural products and medicinal plant research. 2009 Feb;75(3):293. doi: 10.1055/s-0029-1202470
Rollinger JM, Schuster D, Danzl B, Schwalger S, Markt P, Schmidtke M et al. In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens. Planta Medica: natural products and medicinal plant research. 2009 Feb;75(3):195-204. doi: 10.1055/s-0028-1088397
Markt P, Feldmann C, Rollinger JM, Raduner S, Schuster D, Kirchmair J et al. Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow. Journal of Medicinal Chemistry. 2009 Jan 22;52(2):369-378. doi: 10.1021/jm801044g
2008
Spitzer GM, Fuchs JE, Markt P, Kirchmair J, Wellenzohn B, Langer T et al. Sequence-Specific Positions of Water Molecules at the Interface between DNA and Minor Groove Binders. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2008 Dec 22;9(18):2766-2771. doi: 10.1002/cphc.200800647
Kirchmair J, Markt P, Distinto S, Schuster D, Spitzer GM, Liedl KR et al. The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery. Journal of Medicinal Chemistry. 2008 Nov 27;51(22):7021-7040. doi: 10.1021/jm8005977
Markt P, Petersen RK, Flindt EN, Krjstiansen K, Kirchmair J, Spitzer G et al. Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening. Journal of Medicinal Chemistry. 2008 Oct 23;51(20):6303-6317. doi: 10.1021/jm800128k
Wolber G, Kirchmair J, Bendix F, Langer T. CINF 37-Accurate and fast virtual screening using 3-D pharmacophore queries. American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Aug 17;236.
Seidel T, Wolber G, Langer T. CINF 59-Ligand tautomer enumeration and scoring for structure-based 3-D pharmacophore modeling. American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Aug 17;236.
Wolber G, Kirchmair J, Bendix F, Langer T. COMP 101-Multitarget screening: Is cherry-picking scalable? American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Aug 17;236.
Showing entries 161 - 180 out of 232