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ORCIDDaniel Cappel
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2020 – today
- 2021
[j10]Daniel Cappel
, Jean-Christophe Mozziconacci, Tatjana Braun, Thomas Steinbrecher:
Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs. J. Chem. Inf. Model. 61(7): 3421-3430 (2021)- 2020
- [j9]Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter:
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations. J. Chem. Inf. Model. 60(3): 1432-1444 (2020) - [j8]Christina E. M. Schindler, Hannah M. Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille K. I. Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Tim Knehans, Lisa Koetzner, Mireille Krier, Matthias Leiendecker, Birgitta Leuthner, Liwei Li, Igor Mochalkin, Djordje Musil, Constantin Neagu, Friedrich Rippmann, Kai Schiemann, Robert Schulz, Thomas Steinbrecher, Eva-Maria Tanzer, Andrea Unzue Lopez, Ariele Viacava Follis, Ansgar Wegener, Daniel Kuhn:
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects. J. Chem. Inf. Model. 60(11): 5457-5474 (2020)
2010 – 2019
- 2016
- [j7]Daniel Cappel, Michelle Lynn Hall, Eelke B. Lenselink, Thijs Beuming, Jun Qi, James Bradner, Woody Sherman:
Relative Binding Free Energy Calculations Applied to Protein Homology Models. J. Chem. Inf. Model. 56(12): 2388-2400 (2016) - 2015
- [j6]Daniel Cappel, Steven L. Dixon, Woody Sherman, Jianxin Duan:
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling. J. Comput. Aided Mol. Des. 29(2): 165-182 (2015) - [j5]Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman:
Accurate Binding Free Energy Predictions in Fragment Optimization. J. Chem. Inf. Model. 55(11): 2411-2420 (2015) - 2014
- [j4]Daniel Cappel, Vassilios Myrianthopoulos, Emmanuel Mikros, Woody Sherman:
Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases. J. Cheminformatics 6(S-1): 6 (2014) - 2011
- [j3]Kathryn Loving, Noeris K. Salam, Daniel Cappel, Woody Sherman:
Generation of structure-based pharmacophores using energetic analysis - application on fragment docking. J. Cheminformatics 3(S-1): 20 (2011) - [j2]Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jäger, Leopold Flohé, Christoph A. Sotriffer, Paul M. Selzer:
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations. J. Cheminformatics 3(S-1): 23 (2011) - [j1]Daniel Cappel, Rickard Wahlström, Ruth Brenk, Christoph A. Sotriffer:
Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site. J. Chem. Inf. Model. 51(10): 2581-2594 (2011)
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