scholarly journals Can the Energy Gap in the Protein-Ligand Binding Energy Landscape Be Used as a Descriptor in Virtual Ligand Screening?

PLoS ONE ◽  
2012 ◽  
Vol 7 (10) ◽  
pp. e46532 ◽  
Author(s):  
Arsen V. Grigoryan ◽  
Hong Wang ◽  
Timothy J. Cardozo
Keyword(s):  
Binding Energy ◽  
Ligand Binding ◽  
Energy Gap ◽  
Energy Landscape ◽  
Ligand Screening ◽  
Virtual Ligand Screening

scholarly journals Modeling of the Aryl Hydrocarbon Receptor (AhR) Ligand Binding Domain and Its Utility in Virtual Ligand Screening to Predict New AhR Ligands

2009 ◽  
Vol 52 (18) ◽  
pp. 5635-5641 ◽  
Author(s):  
William H. Bisson ◽  
Daniel C. Koch ◽  
Edmond F. O’Donnell ◽  
Sammy M. Khalil ◽  
Nancy I. Kerkvliet ◽  
...  
Keyword(s):  
Ligand Binding ◽  
Aryl Hydrocarbon Receptor ◽  
Binding Domain ◽  
Ligand Binding Domain ◽  
Aryl Hydrocarbon ◽  
Ligand Screening ◽  
Virtual Ligand Screening

The Perturbed Free Energy Landscape: Linking Ligand Binding to Biomolecular Folding

ChemBioChem ◽  
2020 ◽  
Author(s):  
fareed aboul-ela ◽  
Abdallah S Abdelsatter ◽  
Youssef Mansour
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Energy Landscape ◽  
Free Energy Landscape

Search for approaches to improving the calculation accuracy of the protein—ligand binding energy by docking

2017 ◽  
Vol 66 (10) ◽  
pp. 1913-1924 ◽  
Author(s):  
A. V. Sulimov ◽  
D. C. Kutov ◽  
E. V. Katkova ◽  
O. A. Kondakova ◽  
V. B. Sulimov
Keyword(s):  
Binding Energy ◽  
Ligand Binding

ChemInform Abstract: Virtual Ligand Screening of α-Glucosidase: Indentification of a Novel Potent Noncarbohydrate Mimetic Inhibitor.

ChemInform ◽  
2012 ◽  
Vol 43 (20) ◽  
pp. no-no
Author(s):  
Wataru Hakamata ◽  
Ryosuke Ishikawa ◽  
Yoriko Ushijima ◽  
Takumi Tsukagoshi ◽  
Saori Tamura ◽  
...  
Keyword(s):  
Ligand Screening ◽  
Virtual Ligand Screening

Identification of a pyrimidinetrione derivative as the potent DprE1 inhibitor by structure-based virtual ligand screening

2019 ◽  
Vol 85 ◽  
pp. 168-178 ◽  
Author(s):  
Ya Gao ◽  
Jinshan Xie ◽  
Ruotian Tang ◽  
Kaiyin Yang ◽  
Yahan Zhang ◽  
...  
Keyword(s):  
Ligand Screening ◽  
Virtual Ligand Screening
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