Publications

Showing entries 161 - 180 out of 222

2009

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.
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.
Showing entries 161 - 180 out of 222