| Comparability of mixed IC 50 data–a statistical analysis T Kalliokoski, C Kramer, A Vulpetti, P Gedeck PloS one 8 (4), e61007, 2013 | 187 | 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 | 172 | 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 | 166 | 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 | 76 | 2010 |
| 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 | 61 | 2012 |
| 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 | 60 | 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 | 57 | 2014 |
| A composite model for hERG blockade C Kramer, B Beck, JM Kriegl, T Clark ChemMedChem 3 (2), 254-265, 2008 | 54 | 2008 |
| 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 | 52 | 2014 |
| 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 | 51 | 2013 |
| 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 | 48* | 2007 |
| 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 | 41 | 2012 |
| 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 | 40 | 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 | 40 | 2013 |
| 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 | 36 | 2017 |
| Global free energy scoring functions based on distance-dependent atom-type pair descriptors C Kramer, P Gedeck Journal of chemical information and modeling 51 (3), 707-720, 2011 | 29 | 2011 |
| Insolubility classification with accurate prediction probabilities using a MetaClassifier C Kramer, B Beck, T Clark Journal of chemical information and modeling 50 (3), 404-414, 2010 | 29 | 2010 |
| A consistent dataset of kinetic solubilities for early‐phase drug discovery C Kramer, T Heinisch, T Fligge, B Beck, T Clark ChemMedChem: Chemistry Enabling Drug Discovery 4 (9), 1529-1536, 2009 | 28 | 2009 |
| 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 | 27 | 2015 |
| Deriving static atomic multipoles from the electrostatic potential C Kramer, T Bereau, A Spinn, KR Liedl, P Gedeck, M Meuwly Journal of chemical information and modeling 53 (12), 3410-3417, 2013 | 27 | 2013 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckOverená e-mailová adresa na: uibk.ac.at
