Publications

Showing entries 181 - 200 out of 223

2008

Wolber G, Seidel T, Bendix F, Langer T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design. Drug Discovery Today. 2008 Jan;13(1-2):23-29.
Kirchmair J, Distinto S, Schuster D, Spitzer G, Langer T, Wolber G. Enhancing drug discovery through in silico screening: Strategies to increase true positives retrieval rates. Current Medicinal Chemistry. 2008;15(20):2040-2053. doi: 10.2174/092986708785132843
Laggner C, Wolber G, Kirchmair J, Schuster D, Langer T. Pharmacophore-based Virtual Screening in Drug Discovery. In Varnek A, Tropsha A, editors, Chemoinformatics Approaches to Virtual Screening. Cambridge: RSC Publishing. 2008. p. 76-119 doi: 10.1039/9781847558879-00076

2007

Markt P, Schuster D, Kirchmair J, Laggner C, Langer T. Pharmacophore modeling and parallel screening for PPAR ligands. Journal of Computer-Aided Molecular Design. 2007 Oct;21(10-11):575-590. doi: 10.1007/s10822-007-9140-0
Laggner C, Nashev LG, Schuster D, Langer T, Odermatt A. CINF 15-Construction of a virtual library of endocrine disruptors for in silico target fishing. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Steindl TM, Schuster D, Kirchmair J, Hoffmann R, Laggner C, Wolber G et al. CINF 17-Effective and rapid bioactivity profiling using pharmacophore-based parallel screening. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Buu TTHH, Wolber G, Langer T, Lackner P, Lirk G. CINF 75-Scoring function to rank pharmacophoric alignments and its application to h1 antagonists. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Bendix F, Sladariu V, Langer T, Wolber G. CINF 88-Visualizing biological activity profiles using target affinity maps. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Wolber G, Bendix F, Kirchmair J, Langer T. COMP 157-A novel, efficient virtual screening algorithm using 3-D chemical feature pattern recognition. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Kirchmair J, Wolber G, Ristic S, Eder K, Markt P, Laggner C et al. COMP 186-RMSD comparisons, enrichment and decoy selection for virtual screening: What can we learn from earlier mistakes? American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Mangold M, Spitzer GM, Steindl TM, Wallnoefer HG, Laggner C, Langer T et al. COMP 295-Evaluation of pharmacophore modeling based virtual screening: comparative assessment of catalyst, phase and MOE at the example of HRV coat protein. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Grona S, Markt P, Kirchmair J, Schuster D, Langer T, Laggner C. COMP 299-How to improve structure-based pharmacophores by modeling the binding site shape. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Steindl TM et al. COMP 313-Pharmacophore-based virtual screening: How to obtain the best enrichment rates. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Spitzer GM, Wellenzohn B, Laggner C, Langer T, Liedl KR. COMP 475-DNA Minor groove pharmacophores describing sequence specific properties. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Maccari R, Paoli P, Ottana R, Jacomelli M, Ciurleo R, Manao G et al. 5-arylidene-2,4-thiazolidinediones as inhibitors of protein tyrosine phosphatases. Bioorganic & Medicinal Chemistry. 2007 Aug 1;15(15):5137-5149. doi: 10.1016/j.bmc.2007.05.027
Schlegel B, Laggner C, Meier R, Langer T, Schnell D, Seifert R et al. Generation of a homology model of the human histamine H-3 receptor for ligand docking and pharmacophore-based screening. Journal of Computer-Aided Molecular Design. 2007 Aug;21(8):437-453. doi: 10.1007/s10822-007-9127-x
Maccari R, Ottana R, Ciurleo R, Vigorita MG, Rakowitz D, Steindl T et al. Evaluation of in vitro aldose redutase inhibitory activity of 5-arylidene-2,4-thiazolidinediones. Bioorganic & Medicinal Chemistry Letters. 2007 Jul 15;17(14):3886-3893. doi: 10.1016/j.bmcl.2007.04.109
Collina S, Loddo G, Urbano M, Linati L, Callegari A, Ortuso F et al. Design, synthesis, and SAR analysis of novel selective sigma(1) ligands. Bioorganic & Medicinal Chemistry. 2007 Jan 15;15(2):771-783. doi: 10.1016/j.bmc.2006.10.048
Spitzer GM, Wellenzohn B, Laggner C, Langer T, Liedl KR. DNA minor groove pharmacophores describing sequence specific properties. Journal of Chemical Information and Modeling. 2007;47(4):1580-1589. doi: 10.1021/ci600500v
Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Laggner C et al. Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches. Journal of Chemical Information and Modeling. 2007;47(6):2182-2196. doi: 10.1021/ci700024q
Showing entries 181 - 200 out of 223