Christian Kramer
Christian Kramer
Roche Basel
Bestätigte E-Mail-Adresse bei
Zitiert von
Zitiert von
Comparability of Mixed IC50 Data – A Statistical Analysis
T Kalliokoski, C Kramer, A Vulpetti, P Gedeck
PloS one 8 (4), e61007, 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
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
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
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
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
Charge anisotropy: where atomic multipoles matter most
C Kramer, A Spinn, KR Liedl
Journal of chemical theory and computation 10 (10), 4488-4496, 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
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
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
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
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
A composite model for hERG blockade
C Kramer, B Beck, JM Kriegl, T Clark
ChemMedChem 3 (2), 254-265, 2008
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
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
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
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
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
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
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
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