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Daniel 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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