Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method

2009 ◽  
Vol 5 (2) ◽  
pp. 380-395 ◽  
Author(s):  
Göran Wallin ◽  
Martin Nervall ◽  
Jens Carlsson ◽  
Johan Åqvist
Keyword(s):  
Free Energy ◽  
Interaction Energy ◽  
Energy Method ◽  
Large Scale ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Energy Calculations ◽  
Binding Free Energy Calculations

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

2020 ◽  
Vol 60 (11) ◽  
pp. 5457-5474 ◽  
Author(s):  
Christina E. M. Schindler ◽  
Hannah Baumann ◽  
Andreas Blum ◽  
Dietrich Böse ◽  
Hans-Peter Buchstaller ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Large Scale ◽  
Active Drug ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Large Scale Assessment ◽  
Scale Assessment ◽  
Binding Free Energy Calculations

scholarly journals Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

2014 ◽  
Vol 28 (4) ◽  
pp. 475-490 ◽  
Author(s):  
Emilio Gallicchio ◽  
Nanjie Deng ◽  
Peng He ◽  
Lauren Wickstrom ◽  
Alexander L. Perryman ◽  
...  
Keyword(s):  
Free Energy ◽  
Virtual Screening ◽  
Large Scale ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Integrase Inhibitors ◽  
Energy Calculations ◽  
Binding Free Energy Calculations

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

2020 ◽  
Author(s):  
Christina Schindler ◽  
Hannah Baumann ◽  
Andreas Blum ◽  
Dietrich Böse ◽  
Hans-Peter Buchstaller ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Large Scale ◽  
Active Drug ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculation ◽  
Large Scale Assessment ◽  
New Public ◽  
Binding Free Energy Calculations

Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.<br>

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