Faculty Opinions recommendation of Relative binding free energy calculations in drug discovery: recent advances and practical considerations.

2017 ◽  
Author(s):  
John Lowe
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Relative Binding ◽  
Recent Advances ◽  
Binding Free Energy Calculations

scholarly journals Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

2021 ◽  
Author(s):  
Yuriy Khalak ◽  
Gary Tresdern ◽  
Matteo Aldeghi ◽  
Hannah Magdalena Baumann ◽  
David L. Mobley ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Drug Design ◽  
Ligand Binding ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Free Energies ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Binding Free Energies

The recent advances in relative protein-ligand binding free energy calculations have shown the value of alchemical methods in drug discovery. Accurately assessing absolute binding free energies, although highly desired, remains...

scholarly journals FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations

2021 ◽  
Author(s):  
Stamatia Zavitsanou ◽  
Alexandros Tsengenes ◽  
Michail Papadourakis ◽  
Giorgio Amendola ◽  
Alexios Chatzigoulas ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Web Based ◽  
Energy Calculations ◽  
Relative Binding ◽  
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 Relative Binding Free Energy Calculations Applied to Protein Homology Models

2016 ◽  
Vol 56 (12) ◽  
pp. 2388-2400 ◽  
Author(s):  
Daniel Cappel ◽  
Michelle Lynn Hall ◽  
Eelke B. Lenselink ◽  
Thijs Beuming ◽  
Jun Qi ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Protein Homology ◽  
Energy Calculations ◽  
Relative Binding ◽  
Binding Free Energy Calculations ◽  
Homology Models
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