| The experimental uncertainty of heterogeneous public K i data C Kramer, T Kalliokoski, P Gedeck, A Vulpetti Journal of medicinal chemistry 55 (11), 5165-5173, 2012 | 140 | 2012 |
| Comparability of mixed IC50 data–a statistical analysis T Kalliokoski, C Kramer, A Vulpetti, P Gedeck PloS one 8 (4), e61007, 2013 | 134 | 2013 |
| Drug block of the hERG potassium channel: insight from modeling PJ Stansfeld, P Gedeck, M Gosling, B Cox, JS Mitcheson, MJ Sutcliffe Proteins: Structure, Function, and Bioinformatics 68 (2), 568-580, 2007 | 116 | 2007 |
| QSAR− How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets P Gedeck, B Rohde, C Bartels Journal of chemical information and modeling 46 (5), 1924-1936, 2006 | 97 | 2006 |
| Vamp 7.5 T Clark, A Alex, B Beck, J Chandrasekhar, P Gedeck, A Horn, M Hutter, ... Computer-Chemie-Centrum, Universitaet Erlangen-Nuremberg: Erlangen-Nürnberg, 2001 | 74* | 2001 |
| Visual and computational analysis of structure–activity relationships in high-throughput screening data P Gedeck, P Willett Current opinion in chemical biology 5 (4), 389-395, 2001 | 70 | 2001 |
| Exploiting QSAR models in lead optimization. P Gedeck, RA Lewis Current opinion in drug discovery & development 11 (4), 569-575, 2008 | 62 | 2008 |
| 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 | 58 | 2010 |
| Numerical self-consistent reaction field study of intramolecular charge transfer in p-(dimethylamino)-benzonitrile P Gedeck, S Schneider Journal of Photochemistry and Photobiology A: Chemistry 105 (2-3), 165-181, 1997 | 54 | 1997 |
| Insight into the Mechanism of Inactivation and pH Sensitivity in Potassium Channels from Molecular Dynamics Simulations PJ Stansfeld, A Grottesi, ZA Sands, MSP Sansom, P Gedeck, M Gosling, ... Biochemistry 47 (28), 7414-7422, 2008 | 52 | 2008 |
| 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 | 49 | 2012 |
| Calculation of intersubstituent similarity using R-group descriptors JD Holliday, SP Jelfs, P Willett, P Gedeck Journal of chemical information and computer sciences 43 (2), 406-411, 2003 | 49 | 2003 |
| UDP-galactose and acetyl-CoA transporters as Plasmodium multidrug resistance genes MYX Lim, G LaMonte, MCS Lee, C Reimer, BH Tan, V Corey, BF Tjahjadi, ... Nature microbiology 1 (12), 16166, 2016 | 48 | 2016 |
| A Cryptosporidium PI(4)K inhibitor is a drug candidate for cryptosporidiosis UH Manjunatha, S Vinayak, JA Zambriski, AT Chao, T Sy, CG Noble, ... Nature 546 (7658), 376, 2017 | 47 | 2017 |
| Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO‐based methods G Schürer, P Gedeck, M Gottschalk, T Clark International journal of quantum chemistry 75 (1), 17-31, 1999 | 45 | 1999 |
| 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 | 43 | 2014 |
| Additive NDDO‐based atomic polarizability model B Martin, P Gedeck, T Clark International Journal of Quantum Chemistry 77 (1), 473-497, 2000 | 41 | 2000 |
| Long-chain formoterol analogues: an investigation into the effect of increasing amino-substituent chain length on the β2-adrenoceptor activity V Alikhani, D Beer, D Bentley, I Bruce, BM Cuenoud, RA Fairhurst, ... Bioorganic & medicinal chemistry letters 14 (18), 4705-4710, 2004 | 40 | 2004 |
| Photophysics and photochemistry of intramolecular stilbene-amine exciplexes FD Lewis, DM Bassani, EL Burch, BE Cohen, JA Engleman, GD Reddy, ... Journal of the American Chemical Society 117 (2), 660-669, 1995 | 40 | 1995 |
| 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 | 39 | 2013 |
Christian KramerRoche BaselVerified email at roche.com
