Publications

Showing entries 181 - 200 out of 232

2008

Markt P, McGoohan C, Walker B, Kirchmair J, Feldmann CL, De Martino G et al. Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening. Journal of Chemical Information and Modeling. 2008 Aug;48(8):1693-1705. doi: 10.1021/ci800101j
Schuster D, Nashev LG, Kirchmair J, Laggner C, Wolber G, Langer T et al. Discovery of nonsteroidal 17 beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. Journal of Medicinal Chemistry. 2008 Jul 24;51(14):4188-4199. doi: 10.1021/jm800054h
Bryant S, Langer T. In Silico Screening: Hit Finding from Database Mining. In Wermuth C, editor, The Practice of Medicinal Chemistry. 3 ed. Burlington, MA : Elsevier. 2008. p. 210-227 doi: 10.1016/B978-0-12-374194-3.00010-X
Bryant S, Langer T. 3D Quantitative Structure-Property Relationships. In Wermuth C, editor, The Practice of Medicinal Chemistry. 3 ed. Burlington, MA : Elsevier. 2008. p. 587-604 doi: 10.1016/B978-0-12-374194-3.00029-9
Maccari R, Ottana R, Ciurleo R, Rakowitz D, Matuszczak B, Laggner C et al. Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives. Bioorganic & Medicinal Chemistry. 2008 Jun 1;16(11):5840-5852. doi: 10.1016/j.bmc.2008.04.072
Wolber G, Ibis G, Bendix F, Langer T. CINF 60-Activity profile browsing using target affinity maps. American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Apr 6;235.
Langer T, Wolber G, Schuster D. CINF 77-Structure-focused pharmacophore models for teaching and exploring protein-ligand interactions. American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Apr 6;235.
Kirchmair J, Markt P, Distinto S, Wolber G, Langer T. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? Journal of Computer-Aided Molecular Design. 2008 Mar;22(3-4):213-228. doi: 10.1007/s10822-007-9163-6
Rollinger JM, Steindl TM, Schuster D, Kirchmair J, Anrain K, Ellmerer EP et al. Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein. Journal of Medicinal Chemistry. 2008 Feb 28;51(4):842-851. doi: 10.1021/jm701494b
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.
Showing entries 181 - 200 out of 232