| Six biophysical screening methods miss a large proportion of crystallographically discovered fragment hits: a case study J Schiebel, N Radeva, SG Krimmer, X Wang, M Stieler, FR Ehrmann, K Fu, ... ACS chemical biology 11 (6), 1693-1701, 2016 | 115 | 2016 |
| High-throughput crystallography: reliable and efficient identification of fragment hits J Schiebel, SG Krimmer, K Röwer, A Knörlein, X Wang, AY Park, M Stieler, ... Structure 24 (8), 1398-1409, 2016 | 87 | 2016 |
| Methyl, ethyl, propyl, butyl: futile but not for water, as the correlation of structure and thermodynamic signature shows in a congeneric series of thermolysin inhibitors SG Krimmer, M Betz, A Heine, G Klebe ChemMedChem 9 (4), 833-846, 2014 | 82 | 2014 |
| Rational design of thermodynamic and kinetic binding profiles by optimizing surface water networks coating protein-bound ligands SG Krimmer, J Cramer, M Betz, V Fridh, R Karlsson, A Heine, G Klebe Journal of medicinal chemistry 59 (23), 10530-10548, 2016 | 76 | 2016 |
| Thermodynamics of protein–ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data SG Krimmer, G Klebe Journal of computer-aided molecular design 29, 867-883, 2015 | 65 | 2015 |
| Impact of surface water layers on protein–ligand binding: how well are experimental data reproduced by molecular dynamics simulations in a thermolysin test case? M Betz, T Wulsdorf, SG Krimmer, G Klebe Journal of Chemical Information and Modeling 56 (1), 223-233, 2016 | 43 | 2016 |
| Synthesis and Characterization of Poly (ε‐caprolactone)‐block‐poly [N‐(2‐hydroxypropyl) methacrylamide] Micelles for Drug Delivery SG Krimmer, H Pan, J Liu, J Yang, J Kopeček Macromolecular bioscience 11 (8), 1041-1051, 2011 | 41 | 2011 |
| Paying the price of desolvation in solvent-exposed protein pockets: Impact of distal solubilizing groups on affinity and binding thermodynamics in a series of thermolysin … J Cramer, SG Krimmer, A Heine, G Klebe Journal of Medicinal Chemistry 60 (13), 5791-5799, 2017 | 36 | 2017 |
| How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1′ Pocket of Thermolysin SG Krimmer, J Cramer, J Schiebel, A Heine, G Klebe Journal of the American Chemical Society 139 (30), 10419-10431, 2017 | 27 | 2017 |
| Structural basis for ligand reception by anaplastic lymphoma kinase T Li, SE Stayrook, Y Tsutsui, J Zhang, Y Wang, H Li, A Proffitt, SG Krimmer, ... Nature 600 (7887), 148-152, 2021 | 26 | 2021 |
| Bayesian analysis of isothermal titration calorimetry for binding thermodynamics TH Nguyen, AS Rustenburg, SG Krimmer, H Zhang, JD Clark, PA Novick, ... PLoS One 13 (9), e0203224, 2018 | 25 | 2018 |
| Selective Janus kinase 2 (JAK2) pseudokinase ligands with a diaminotriazole core ME Liosi, SG Krimmer, AS Newton, TK Dawson, DE Puleo, KJ Cutrona, ... Journal of medicinal chemistry 63 (10), 5324-5340, 2020 | 21 | 2020 |
| Optimization of pyrazoles as phenol surrogates to yield potent inhibitors of macrophage migration inhibitory factor V Trivedi‐Parmar, MJ Robertson, JA Cisneros, SG Krimmer, ... ChemMedChem 13 (11), 1092-1097, 2018 | 21 | 2018 |
| Experimental active-site mapping by fragments: hot spots remote from the catalytic center of endothiapepsin N Radeva, SG Krimmer, M Stieler, K Fu, X Wang, FR Ehrmann, A Metz, ... Journal of medicinal chemistry 59 (16), 7561-7575, 2016 | 21 | 2016 |
| Active site mapping of an aspartic protease by multiple fragment crystal structures: versatile warheads to address a catalytic dyad N Radeva, J Schiebel, X Wang, SG Krimmer, K Fu, M Stieler, FR Ehrmann, ... Journal of Medicinal Chemistry 59 (21), 9743-9759, 2016 | 18 | 2016 |
| Metadynamics as a postprocessing method for virtual screening with application to the pseudokinase domain of JAK2 KJ Cutrona, AS Newton, SG Krimmer, J Tirado-Rives, WL Jorgensen Journal of chemical information and modeling 60 (9), 4403-4415, 2020 | 16 | 2020 |
| Elucidating the origin of long residence time binding for inhibitors of the metalloprotease thermolysin J Cramer, SG Krimmer, V Fridh, T Wulsdorf, R Karlsson, A Heine, G Klebe ACS Chemical Biology 12 (1), 225-233, 2017 | 15 | 2017 |
| Adding a hydrogen bond may not help: naphthyridinone vs quinoline inhibitors of macrophage migration inhibitory factor TK Dawson, P Dziedzic, MJ Robertson, JA Cisneros, SG Krimmer, ... ACS Medicinal Chemistry Letters 8 (12), 1287-1291, 2017 | 12 | 2017 |
| Insights on JAK2 modulation by potent, selective, and cell-permeable pseudokinase-domain ligands ME Liosi, JA Ippolito, SP Henry, SG Krimmer, AS Newton, KJ Cutrona, ... Journal of medicinal chemistry 65 (12), 8380-8400, 2022 | 9 | 2022 |
| Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant AS Newton, ME Liosi, SP Henry, L Deiana, JC Faver, SG Krimmer, ... Tetrahedron letters 77, 153248, 2021 | 7 | 2021 |
Gerhard KlebeProfessor für Pharmazeutische Chemie, Philipps-UniversitätVerified email at mailer.uni-marburg.de
