Publications

Showing entries 221 - 240 out of 240

2006

Steindl TM, Schuster D, Wolber G, Laggner C, Langer T. High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening. Journal of Computer-Aided Molecular Design. 2006 Dec;20(12):703-715. doi: 10.1007/s10822-006-9066-y
Cappelli A, Mohr GLP, Giuliani G, Galeazzi S, Anzini M, Mennuni L et al. Further studies on imidazo[4,5-b] pyridine AT(1) angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds. Journal of Medicinal Chemistry. 2006 Nov 2;49(22):6451-6464. doi: 10.1021/jm0603163
Steindl TM, Schuster D, Laggner C, Langer T. Parallel screening: A novel concept in pharmacophore modeling and virtual screening. Journal of Chemical Information and Modeling. 2006 Sept 25;46(5):2146-2157. doi: 10.1021/ci6002043
Rollinger JM, Schuster D, Baier E, Ellmerer EP, Langer T, Stuppner H. Taspine: Bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana. Journal of Natural Products. 2006 Sept 22;69(9):1341-1346. doi: 10.1021/np060268p
Bendix F, Adaktylos P, Wolber G, Langer T. CINF 111-2D and 3D Visualization of pharmacophoric ligand-receptor interaction. American Chemical Society. Abstracts of Papers (at the National Meeting). 2006 Sept 10;232.
Schuster D, Langer T. Parallel pharmacophoric profiling as lead optimization tool for the prediction of interactions via the cytochrome P450 enzyme family. American Chemical Society. Abstracts of Papers (at the National Meeting). 2006 Sept 10;232:75-75.
Langer T, Hoffmann RD. Pharmacophore modelling: applications in drug discovery. Expert Opinion on Drug Discovery. 2006 Aug;1(3):261-267. doi: 10.1517/17460441.1.3.261
Kirchmair J, Wolber G, Laggner C, Langer T. Comparative performance assessment of the conformational model generators omega and catalyst: A large-scale survey on the retrieval of protein-bound ligand conformations. Journal of Chemical Information and Modeling. 2006 Jul 24;46(4):1848-1861. doi: 10.1021/ci060084g
Ortuso F, Langer T, Alcaro S. GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition. Bioinformatics. 2006 Jun 15;22(12):1449-1455. doi: 10.1093/bioinformatics/btl115
Schuster D, Maurer EM, Laggner C, Nashev LG, Wilckens T, Langer T et al. The discovery of new 11 beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening. Journal of Medicinal Chemistry. 2006 Jun 15;49(12):3454-3466. doi: 10.1021/jm0600794
Cucarull-Gonzalez JR, Laggner C, Langer T. Influence of the conditions in pharmacophore generation, scoring, and 3D database search for chemical feature-based pharmacophore models: One application study of ET(A)- and ET(B)-selective antagonists. Journal of Chemical Information and Modeling. 2006 May;46(3):1439-1455. doi: 10.1021/ci060006t
Schuster D, Laggner C, Steindl TM, Palusczak A, Hartmann RW, Langer T. Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors. Journal of Chemical Information and Modeling. 2006 May;46(3):1301-1311. doi: 10.1021/ci050237k
Langer T. Feature-based pharmacophores as a tool for activity profiling: Application examples. American Chemical Society. Abstracts of Papers (at the National Meeting). 2006 Mar 26;231.
Rollinger JM, Mock P, Zidorn C, Ellmerer EP, Langer T, Stuppner H. Erratum: Application of the in combo screening approach for the discovery of non-alkaloid acetylcholinesterase inhibitors from Cichorium intybus (Current Drug Discovery Technologies (2005) 2, (185-193)). Current Drug Discovery Technologies. 2006 Mar;3(1):89. doi: 10.2174/157016306776637582
Schuster D, Steindl TM, Langer T. Predicting Drug Metabolism Induction In Silico. Current Topics in Medicinal Chemistry. 2006;6(15):1627-1640. doi: 10.2174/156802606778108924

2005

Rollinger JM, Mock P, Zidorn C, Ellmerer EP, Langer T, Stuppner H. Application of the in combo screening approach for the discovery of non-alkaloid acetylcholinesterase inhibitors from Cichorium intybus. Current Drug Discovery Technologies. 2005 Sept;2(3):185-193. doi: 10.2174/1570163054866855
Rollinger JM, Bodensieck A, Seger C, Ellmerer EP, Bauer R, Langer T et al. Discovering COX-inhibiting constituents of Morus root bark: Activity-guided versus computer-aided methods. Planta Medica. 2005 May;71(5):399-405. doi: 10.1055/s-2005-864132
Kirchmair J, Laggner C, Wolber G, Langer T. Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms. Journal of Chemical Information and Modeling. 2005 Jan 12;45(2):422-430. doi: 10.1021/ci0497531

2004

Rollinger JM, Hornick A, Langer T, Stuppner H, Prast H. Acetylcholinesterase inhibitory activity of scopolin and scopoletin discovered by virtual screening of natural products. Journal of Medicinal Chemistry. 2004 Dec 2;47(25):6248-6254. doi: 10.1021/jm049655r
Rollinger JM, Haupt S, Stuppner H, Langer T. Combining ethnopharmacology and virtual screening for lead structure discovery: COX-inhibitors as application example. Journal of Chemical Information and Computer Sciences. 2004;44(2):480-488. doi: 10.1021/ci030031o
Showing entries 221 - 240 out of 240