scholarly journals Induced fit docking, and the use of QM/MM methods in docking

2013 ◽  
Vol 10 (3) ◽  
pp. e411-e418 ◽  
Author(s):  
Mengang Xu ◽  
Markus A. Lill
Keyword(s):  
Induced Fit Docking ◽  
Induced Fit

Designing of CHK1 Inhibitors by 3d-QSAR, Virtual Screening and Induced Fit Docking Studies

2015 ◽  
Vol 109 (12) ◽  
pp. 2271 ◽  
Author(s):  
Sayalee Chavan ◽  
Rajkumar Hirwani ◽  
M. Sarwar Alam ◽  
Nikhil Vidyasagar ◽  
Radhacharan Dash ◽  
...  
Keyword(s):  
Virtual Screening ◽  
3D Qsar ◽  
Docking Studies ◽  
Induced Fit Docking ◽  
Induced Fit

scholarly journals Fleksy: a flexible approach to induced fit docking

2010 ◽  
Vol 2 (S1) ◽  
Author(s):  
Markus Wagener ◽  
SB Nabuurs ◽  
J de Vlieg
Keyword(s):  
Induced Fit Docking ◽  
Induced Fit ◽  
Flexible Approach

Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking

2012 ◽  
Vol 22 (22) ◽  
pp. 6848-6853 ◽  
Author(s):  
Jing Fu ◽  
Pei Si ◽  
Mingyue Zheng ◽  
Lili Chen ◽  
Xu Shen ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Induced Fit Docking ◽  
Induced Fit

scholarly journals Argininamide-type neuropeptide Y Y1 receptor antagonists: the nature of Nω-carbamoyl substituents determines Y1R binding mode and affinity

2020 ◽  
Vol 11 (2) ◽  
pp. 274-282
Author(s):  
Jonas Buschmann ◽  
Theresa Seiler ◽  
Günther Bernhardt ◽  
Max Keller ◽  
David Wifling
Keyword(s):  
Neuropeptide Y ◽  
Binding Mode ◽  
Reference Compound ◽  
Induced Fit Docking ◽  
Receptor Antagonists ◽  
Induced Fit ◽  
Y1 Receptor

Replacement of the carbamoyl residue (R) in reference compound 2 by larger residues (e.g.72) strongly affected Y1R affinity. In case of very bulky carbamoyl substituents (e.g.78), an inverted binding mode was suggested by induced-fit docking.

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