| 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 | 223 | 2009 |
| Identification of novel functional inhibitors of acid sphingomyelinase J Kornhuber, M Muehlbacher, S Trapp, S Pechmann, A Friedl, M Reichel, ... PloS one 6 (8), e23852, 2011 | 216 | 2011 |
| Qualitative prediction of blood–brain barrier permeability on a large and refined dataset M Muehlbacher, GM Spitzer, KR Liedl, J Kornhuber Journal of computer-aided molecular design 25, 1095-1106, 2011 | 151 | 2011 |
| 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 | 120 | 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 | 101 | 2008 |
| 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 | 87 | 2008 |
| Development of anti-viral agents using molecular modeling and virtual screening techniques J Kirchmair, S Distinto, K Roman Liedl, P Markt, J Maria Rollinger, ... Infectious Disorders-Drug Targets (Formerly Current Drug Targets-Infectious …, 2011 | 69 | 2011 |
| One concept, three implementations of 3D pharmacophore-based virtual screening: distinct coverage of chemical search space GM Spitzer, M Heiss, M Mangold, P Markt, J Kirchmair, G Wolber, ... Journal of chemical information and modeling 50 (7), 1241-1247, 2010 | 67 | 2010 |
| Cleavage entropy as quantitative measure of protease specificity JE Fuchs, S von Grafenstein, RG Huber, MA Margreiter, GM Spitzer, ... PLoS Computational Biology 9 (4), e1003007, 2013 | 59 | 2013 |
| Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow P Markt, C Feldmann, JM Rollinger, S Raduner, D Schuster, J Kirchmair, ... Journal of medicinal chemistry 52 (2), 369-378, 2009 | 48 | 2009 |
| DNA minor groove pharmacophores describing sequence specific properties GM Spitzer, B Wellenzohn, C Laggner, T Langer, KR Liedl Journal of chemical information and modeling 47 (4), 1580-1589, 2007 | 37 | 2007 |
| Dynamic regulation of phenylalanine hydroxylase by simulated redox manipulation JE Fuchs, RG Huber, S Von Grafenstein, HG Wallnoefer, GM Spitzer, ... PLoS One 7 (12), e53005, 2012 | 35 | 2012 |
| Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening P Markt, C McGoohan, B Walker, J Kirchmair, C Feldmann, GD Martino, ... Journal of chemical information and modeling 48 (8), 1693-1705, 2008 | 31 | 2008 |
| Consideration of water and solvation effects in virtual screening J Kirchmair, GM Spitzer, KR Liedl Virtual screening: principles, challenges, and practical guidelines, 263-289, 2011 | 20 | 2011 |
| Minor groove binders and drugs targeting proteins cover complementary regions in chemical shape space JE Fuchs, GM Spitzer, A Javed, A Biela, C Kreutz, B Wellenzohn, KR Liedl Journal of chemical information and modeling 51 (9), 2223-2232, 2011 | 19 | 2011 |
| Sequence‐Specific Positions of Water Molecules at the Interface between DNA and Minor Groove Binders GM Spitzer, JE Fuchs, P Markt, J Kirchmair, B Wellenzohn, T Langer, ... ChemPhysChem 9 (18), 2766-2771, 2008 | 18 | 2008 |
| Hydrogen-bonding patterns of minor groove-binder− DNA complexes reveal criteria for discovery of new scaffolds GM Spitzer, B Wellenzohn, P Markt, J Kirchmair, T Langer, KR Liedl Journal of chemical information and modeling 49 (4), 1063-1069, 2009 | 12 | 2009 |
| Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation RG Huber, GM Spitzer, D Fuchs | | 2012 |
| Entropy and order parameters from ensembles generated by computer simulations RG Huber, HG Wallnoefer, GM Spitzer, RT Kroemer, KR Liedl ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241, 2011 | | 2011 |
| Optimized shape-focused virtual screening for enhanced enrichment rates J Kirchmair, S Distinto, P Markt, D Schuster, GM Spitzer, KR Liedl, ... Book of abstracts-7th European Workshop in Drug Design, 2009 | | 2009 |
