Daniel Kuhn
Daniel Kuhn
Computational chemist @ Merck
Verified email at
Cited by
Cited by
A new method to detect related function among proteins independent of sequence and fold homology
S Schmitt, D Kuhn, G Klebe
Journal of molecular biology 323 (2), 387-406, 2002
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition
A Weber, A Casini, A Heine, D Kuhn, CT Supuran, A Scozzafava, G Klebe
Journal of medicinal chemistry 47 (3), 550-557, 2004
DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment
A Volkamer, D Kuhn, F Rippmann, M Rarey
Bioinformatics 28 (15), 2074-2075, 2012
Combining global and local measures for structure-based druggability predictions
A Volkamer, D Kuhn, T Grombacher, F Rippmann, M Rarey
Journal of chemical information and modeling 52 (2), 360-372, 2012
Large-scale assessment of binding free energy calculations in active drug discovery projects
CEM Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, ...
Journal of Chemical Information and Modeling 60 (11), 5457-5474, 2020
From the similarity analysis of protein cavities to the functional classification of protein families using cavbase
D Kuhn, N Weskamp, S Schmitt, E Hüllermeier, G Klebe
Journal of molecular biology 359 (4), 1023-1044, 2006
Functional classification of protein kinase binding sites using Cavbase
D Kuhn, N Weskamp, E Hüllermeier, G Klebe
ChemMedChem: Chemistry Enabling Drug Discovery 2 (10), 1432-1447, 2007
Multiple graph alignment for the structural analysis of protein active sites
N Weskamp, E Hullermeier, D Kuhn, G Klebe
IEEE/ACM Transactions on Computational Biology and Bioinformatics 4 (2), 310-320, 2007
Efficient similarity search in protein structure databases by k-clique hashing
N Weskamp, D Kuhn, E Hüllermeier, G Klebe
Bioinformatics 20 (10), 1522-1526, 2004
An efficient method for the synthesis of peptide aldehyde libraries employed in the discovery of reversible SARS coronavirus main protease (SARS‐CoV Mpro) inhibitors
SI Al‐Gharabli, STA Shah, S Weik, MF Schmidt, JR Mesters, D Kuhn, ...
ChemBioChem 7 (7), 1048-1055, 2006
CACHE (Critical Assessment of Computational Hit-finding Experiments): a public–private partnership benchmarking initiative to enable the development of computational methods …
S Ackloo, R Al-Awar, RE Amaro, CH Arrowsmith, H Azevedo, RA Batey, ...
Nature Reviews Chemistry 6 (4), 287-295, 2022
Three million images and morphological profiles of cells treated with matched chemical and genetic perturbations
SN Chandrasekaran, BA Cimini, A Goodale, L Miller, M Kost-Alimova, ...
Nature Methods, 1-8, 2024
JUMP Cell Painting dataset: morphological impact of 136,000 chemical and genetic perturbations
SN Chandrasekaran, J Ackerman, E Alix, DM Ando, J Arevalo, M Bennion, ...
Biorxiv, 2023.03. 23.534023, 2023
Discovery and optimization of 2-arylquinazolin-4-ones into a potent and selective tankyrase inhibitor modulating Wnt pathway activity
HP Buchstaller, U Anlauf, D Dorsch, D Kuhn, M Lehmann, B Leuthner, ...
Journal of Medicinal Chemistry 62 (17), 7897-7909, 2019
Ddr2 inhibitors for the treatment of osteoarthritis
M Wucherer-Plietker, D Werkmann, A Gigout, D Kuhn, E Sawatzky
US Patent App. 14/424,498, 2015
Context-enriched molecule representations improve few-shot drug discovery
J Schimunek, P Seidl, L Friedrich, D Kuhn, F Rippmann, S Hochreiter, ...
arXiv preprint arXiv:2305.09481, 2023
8-substituted 2-amino-[1, 2, 4] triazolo [1, 5-A] pyrazines as Syk tryrosine kinase inhibitors and GCN2 serin kinase inhibitors
C Deutsch, D Kuhn, T Ross, L Burgdorf
US Patent 9,120,804, 2015
Detailed structure–activity relationship of indolecarboxamides as H4 receptor ligands
H Engelhardt, IJP de Esch, D Kuhn, RA Smits, OP Zuiderveld, J Dobler, ...
European journal of medicinal chemistry 54, 660-668, 2012
Predicting enzymatic function from global binding site descriptors
A Volkamer, D Kuhn, F Rippmann, M Rarey
Proteins: Structure, Function, and Bioinformatics 81 (3), 479-489, 2013
Heterocyclyl carbonic acid amides as antiproliferative agents, pdkl inhibitors
H Engelhardt, G Boehmelt, C Kofink, D Kuhn, D McConnell, ...
US Patent App. 13/003,973, 2011
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Articles 1–20