| Comparability of Mixed IC50 Data – A Statistical Analysis T Kalliokoski, C Kramer, A Vulpetti, P Gedeck PloS one 8 (4), e61007, 2013 | 326 | 2013 |
| MM/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement PA Greenidge, C Kramer, JC Mozziconacci, RM Wolf Journal of chemical information and modeling 53 (1), 201-209, 2013 | 303 | 2013 |
| The Experimental Uncertainty of Heterogeneous Public Ki Data C Kramer, T Kalliokoski, P Gedeck, A Vulpetti Journal of medicinal chemistry 55 (11), 5165-5173, 2012 | 240 | 2012 |
| Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets C Kramer, P Gedeck Journal of chemical information and modeling 50 (11), 1961-1969, 2010 | 110 | 2010 |
| mmpdb: An open-source matched molecular pair platform for large multiproperty data sets A Dalke, J Hert, C Kramer Journal of chemical information and modeling 58 (5), 902-910, 2018 | 105 | 2018 |
| Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA PA Greenidge, C Kramer, JC Mozziconacci, W Sherman Journal of chemical information and modeling 54 (10), 2697-2717, 2014 | 92 | 2014 |
| Charge anisotropy: where atomic multipoles matter most C Kramer, A Spinn, KR Liedl Journal of chemical theory and computation 10 (10), 4488-4496, 2014 | 86 | 2014 |
| Learning medicinal chemistry absorption, distribution, metabolism, excretion, and toxicity (ADMET) rules from cross-company matched molecular pairs analysis (MMPA) miniperspective C Kramer, A Ting, H Zheng, J Hert, T Schindler, M Stahl, G Robb, ... Journal of medicinal chemistry 61 (8), 3277-3292, 2017 | 81 | 2017 |
| Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence C Kramer, P Gedeck, M Meuwly Journal of computational chemistry 33 (20), 1673-1688, 2012 | 75 | 2012 |
| Matched molecular pair analysis: significance and the impact of experimental uncertainty C Kramer, JE Fuchs, S Whitebread, P Gedeck, KR Liedl Journal of medicinal chemistry 57 (9), 3786-3802, 2014 | 74 | 2014 |
| Safety screening in early drug discovery: an optimized assay panel S Bendels, C Bissantz, B Fasching, G Gerebtzoff, W Guba, M Kansy, ... Journal of pharmacological and toxicological methods 99, 106609, 2019 | 67 | 2019 |
| Potent Inhibitors of tRNA‐Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge‐Assisted Hydrogen Bonding SR Hörtner, T Ritschel, B Stengl, C Kramer, WB Schweizer, B Wagner, ... Angewandte Chemie International Edition 46 (43), 8266-8269, 2007 | 65* | 2007 |
| Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations T Bereau, C Kramer, M Meuwly Journal of Chemical Theory and Computation 9 (12), 5450-5459, 2013 | 63 | 2013 |
| A composite model for hERG blockade C Kramer, B Beck, JM Kriegl, T Clark ChemMedChem 3 (2), 254-265, 2008 | 56 | 2008 |
| Antipneumococcal activity of neuraminidase inhibiting artocarpin E Walther, M Richter, Z Xu, C Kramer, S Von Grafenstein, J Kirchmair, ... International Journal of Medical Microbiology 305 (3), 289-297, 2015 | 47 | 2015 |
| Strong nonadditivity as a key structure–activity relationship feature: distinguishing structural changes from assay artifacts C Kramer, JE Fuchs, KR Liedl Journal of chemical information and modeling 55 (3), 483-494, 2015 | 47 | 2015 |
| Multipole-based force fields from ab initio interaction energies and the need for jointly refitting all intermolecular parameters C Kramer, P Gedeck, M Meuwly Journal of chemical theory and computation 9 (3), 1499-1511, 2013 | 45 | 2013 |
| QSARs, data and error in the modern age of drug discovery C Kramer, R Lewis Current Topics in Medicinal Chemistry 12 (17), 1896-1902, 2012 | 43 | 2012 |
| Identification of FAH domain-containing protein 1 (FAHD1) as oxaloacetate decarboxylase H Pircher, S von Grafenstein, T Diener, C Metzger, E Albertini, A Taferner, ... Journal of Biological Chemistry 290 (11), 6755-6762, 2015 | 39 | 2015 |
| Computational analysis of structure–activity relationships P Gedeck, C Kramer, P Ertl Progress in medicinal chemistry 49, 113-160, 2010 | 38 | 2010 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
