Daniel Cappel

According to our database, Daniel Cappel authored at least 10 papers between 2011 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2021

Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs.

Daniel Cappel, Jean-Christophe Mozziconacci, Tatjana Braun, Thomas Steinbrecher

J. Chem. Inf. Model., 2021

2020

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.

Christina E. M. Schindler, Hannah 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

J. Chem. Inf. Model., 2020

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.

Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter

J. Chem. Inf. Model., 2020

2016

Relative Binding Free Energy Calculations Applied to Protein Homology Models.

Daniel Cappel, Michelle Lynn Hall, Eelke B. Lenselink, Thijs Beuming, Jun Qi, James Bradner, Woody Sherman

J. Chem. Inf. Model., 2016

2015

Accurate Binding Free Energy Predictions in Fragment Optimization.

Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman

J. Chem. Inf. Model., 2015

Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.

Daniel Cappel, Steven L. Dixon, Woody Sherman, Jianxin Duan

J. Comput. Aided Mol. Des., 2015

2014

Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases.

Daniel Cappel, Vassilios Myrianthopoulos, Emmanuel Mikros, Woody Sherman

J. Cheminformatics, 2014

2011

Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site.

Daniel Cappel, Rickard Wahlström, Ruth Brenk, Christoph A. Sotriffer

J. Chem. Inf. Model., 2011

Generation of structure-based pharmacophores using energetic analysis - application on fragment docking.

Kathryn Loving, Noeris K. Salam, Daniel Cappel, Woody Sherman

J. Cheminformatics, 2011

Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations.

Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jäger, Leopold Flohé, Christoph A. Sotriffer, Paul M. Selzer

J. Cheminformatics, 2011