Peter Gedeck
Peter Gedeck
Collaborative Drug Discovery
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Cited by
Cited by
Comparability of mixed IC50 data–a statistical analysis
T Kalliokoski, C Kramer, A Vulpetti, P Gedeck
PloS one 8 (4), 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
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
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
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
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
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
Exploiting QSAR models in lead optimization.
P Gedeck, RA Lewis
Current opinion in drug discovery & development 11 (4), 569-575, 2008
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), 376-380, 2017
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
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
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
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), 1-12, 2016
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
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
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
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
Additive NDDO‐based atomic polarizability model
B Martin, P Gedeck, T Clark
International Journal of Quantum Chemistry 77 (1), 473-497, 2000
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
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
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