| LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters G Wolber, T Langer Journal of chemical information and modeling 45 (1), 160-169, 2005 | 1402 | 2005 |
| Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—what can we learn from earlier mistakes? J Kirchmair, P Markt, S Distinto, G Wolber, T Langer Journal of computer-aided molecular design 22 (3), 213-228, 2008 | 324 | 2008 |
| Molecule-pharmacophore superpositioning and pattern matching in computational drug design G Wolber, T Seidel, F Bendix, T Langer Drug discovery today 13 (1-2), 23-29, 2008 | 301 | 2008 |
| Efficient overlay of small organic molecules using 3D pharmacophores G Wolber, AA Dornhofer, T Langer Journal of computer-aided molecular design 20 (12), 773-788, 2006 | 286 | 2006 |
| Benzimidazol-2-ylidene gold (I) complexes are thioredoxin reductase inhibitors with multiple antitumor properties R Rubbiani, I Kitanovic, H Alborzinia, S Can, A Kitanovic, LA Onambele, ... Journal of medicinal chemistry 53 (24), 8608-8618, 2010 | 262 | 2010 |
| How to optimize shape-based virtual screening: choosing the right query and including chemical information J Kirchmair, S Distinto, P Markt, D Schuster, GM Spitzer, KR Liedl, ... Journal of chemical information and modeling 49 (3), 678-692, 2009 | 191 | 2009 |
| Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations J Kirchmair, G Wolber, C Laggner, T Langer Journal of chemical information and modeling 46 (4), 1848-1861, 2006 | 171 | 2006 |
| The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes J Mortier, C Rakers, M Bermudez, MS Murgueitio, S Riniker, G Wolber Drug Discovery Today 20 (6), 686-702, 2015 | 134 | 2015 |
| Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms J Kirchmair, C Laggner, G Wolber, T Langer Journal of chemical information and modeling 45 (2), 422-430, 2005 | 129 | 2005 |
| In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens JM Rollinger, D Schuster, B Danzl, S Schwaiger, P Markt, M Schmidtke, ... Planta medica 75 (3), 195, 2009 | 124 | 2009 |
| Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai U Grienke, M Schmidtke, J Kirchmair, K Pfarr, P Wutzler, R Dürrwald, ... Journal of medicinal chemistry 53 (2), 778-786, 2010 | 111 | 2010 |
| The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery J Kirchmair, P Markt, S Distinto, D Schuster, GM Spitzer, KR Liedl, ... Journal of medicinal chemistry 51 (22), 7021-7040, 2008 | 99 | 2008 |
| Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates J Kirchmair, S Distinto, D Schuster, G Spitzer, T Langer, G Wolber Current medicinal chemistry 15 (20), 2040-2053, 2008 | 94 | 2008 |
| Pharmacophore definition and 3D searches T Langer, G Wolber Drug Discovery Today: Technologies 1 (3), 203-207, 2004 | 94 | 2004 |
| Strategies for 3D pharmacophore-based virtual screening T Seidel, G Ibis, F Bendix, G Wolber Drug Discovery Today: Technologies 7 (4), e221-e228, 2010 | 88 | 2010 |
| Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches J Kirchmair, S Ristic, K Eder, P Markt, G Wolber, C Laggner, T Langer Journal of chemical information and modeling 47 (6), 2182-2196, 2007 | 84 | 2007 |
| Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening P Markt, RK Petersen, EN Flindt, K Kristiansen, J Kirchmair, G Spitzer, ... Journal of medicinal chemistry 51 (20), 6303-6317, 2008 | 78 | 2008 |
| Novel pharmacological chaperones that correct phenylketonuria in mice S Santos-Sierra, J Kirchmair, AM Perna, D Reiß, K Kemter, W Röschinger, ... Human molecular genetics 21 (8), 1877-1887, 2012 | 75 | 2012 |
| Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor γ N Fakhrudin, A Ladurner, AG Atanasov, EH Heiss, L Baumgartner, ... Molecular pharmacology 77 (4), 559-566, 2010 | 74 | 2010 |
| High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening TM Steindl, D Schuster, G Wolber, C Laggner, T Langer Journal of computer-aided molecular design 20 (12), 703-715, 2006 | 70 | 2006 |
Daniela SchusterProfessor and Head of the Department of Pharmaceutical and Medicinal Chemistry at the ParacelsusVerified email at pmu.ac.at
