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

Jing Fu; Pei Si; Mingyue Zheng; Lili Chen; Xu Shen; Yun Tang; Weihua Li

doi:10.1016/j.bmcl.2012.09.045

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

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2012.09.045 ◽

2012 ◽

Vol 22 (22) ◽

pp. 6848-6853 ◽

Cited By ~ 16

Author(s):

Jing Fu ◽

Pei Si ◽

Mingyue Zheng ◽

Lili Chen ◽

Xu Shen ◽

...

Keyword(s):

Virtual Screening ◽

Induced Fit Docking ◽

Induced Fit

Download Full-text

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

Current Science ◽

10.18520/cs/v109/i12/2271-2277 ◽

2015 ◽

Vol 109 (12) ◽

pp. 2271 ◽

Cited By ~ 1

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

Download Full-text

Novel PPAR-gamma Agonists Identified from a Natural Product Library: A Virtual Screening, Induced-Fit Docking and Biological Assay Study

Chemical Biology & Drug Design ◽

10.1111/j.1747-0285.2007.00606.x ◽

2007 ◽

Vol 71 (1) ◽

pp. 57-70 ◽

Cited By ~ 79

Author(s):

Noeris K. Salam ◽

Tom H-W. Huang ◽

Bhavani P. Kota ◽

Moon S. Kim ◽

Yuhao Li ◽

...

Keyword(s):

Virtual Screening ◽

Natural Product ◽

Ppar Gamma ◽

Biological Assay ◽

Induced Fit Docking ◽

Induced Fit ◽

Natural Product Library

Download Full-text

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

Current Science ◽

10.18520/v109/i12/2271-2277 ◽

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

Download Full-text

A new method for induced fit docking (genius) and its application to virtual screening of novel HCV NS3-4A protease inhibitors

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2011.09.023 ◽

2011 ◽

Vol 19 (22) ◽

pp. 6892-6905 ◽

Cited By ~ 17

Author(s):

Daisuke Takaya ◽

Atsuya Yamashita ◽

Kazue Kamijo ◽

Junko Gomi ◽

Masahiko Ito ◽

...

Keyword(s):

Virtual Screening ◽

Protease Inhibitors ◽

New Method ◽

Induced Fit Docking ◽

Induced Fit

Download Full-text

Induced Fit Docking (IFD) Study of the Solid State Structure of (2E)-1-(5- bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one – Fragment Based Design Approach for Human Aldose Reductase Inhibition

Letters in Drug Design & Discovery ◽

10.2174/157018012802652949 ◽

2012 ◽

Vol 9 (8) ◽

pp. 789-796

Author(s):

Suresh B. Vepuri ◽

H. C. Devarajegowda ◽

S. Anbazhagan ◽

Y. Rajendra Prasad

Keyword(s):

Solid State ◽

Aldose Reductase ◽

Design Approach ◽

State Structure ◽

Induced Fit Docking ◽

Induced Fit ◽

Solid State Structure ◽

Aldose Reductase Inhibition

Download Full-text

Adaptive BP-Dock: An Induced Fit Docking Approach for Full Receptor Flexibility

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.5b00587 ◽

2016 ◽

Vol 56 (4) ◽

pp. 734-746 ◽

Cited By ~ 16

Author(s):

Ashini Bolia ◽

S. Banu Ozkan

Keyword(s):

Induced Fit Docking ◽

Induced Fit ◽

Receptor Flexibility ◽

Docking Approach

Download Full-text

Identification of the naphthoquinone derivative inhibitors binding site in heat shock protein 90: an induced-fit docking, molecular dynamics and 3D-QSAR study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1803134 ◽

2020 ◽

pp. 1-11

Author(s):

Claudio Godoy-Castillo ◽

Nicolas Bravo-Acuña ◽

Gloria Arriagada ◽

Fernando Faunes ◽

Roberto León ◽

...

Keyword(s):

Molecular Dynamics ◽

Heat Shock ◽

Heat Shock Protein ◽

Binding Site ◽

Heat Shock Protein 90 ◽

3D Qsar ◽

Induced Fit Docking ◽

Induced Fit ◽

Qsar Study ◽

Naphthoquinone Derivative

Download Full-text

Atom-based 3D-QSAR, induced fit docking, and molecular dynamics simulations study of thieno[2,3-b]pyridines negative allosteric modulators of mGluR5

Journal of Receptors and Signal Transduction ◽

10.1080/10799893.2018.1476542 ◽

2018 ◽

Vol 38 (3) ◽

pp. 225-239 ◽

Cited By ~ 3

Author(s):

Sitrarasu Vijaya Prabhu ◽

Sanjeev Kumar Singh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Allosteric Modulators ◽

Induced Fit Docking ◽

Induced Fit ◽

Dynamics Simulations

Download Full-text

An insight into selective and potent inhibition of histone deacetylase 8 through induced-fit docking, pharmacophore modeling and QSAR studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1567388 ◽

2019 ◽

Vol 38 (1) ◽

pp. 48-65 ◽

Cited By ~ 12

Author(s):

Kriti Kashyap ◽

Rita Kakkar

Keyword(s):

Histone Deacetylase ◽

Pharmacophore Modeling ◽

Induced Fit Docking ◽

Induced Fit ◽

Qsar Studies ◽

Histone Deacetylase 8 ◽

Potent Inhibition ◽

Insight Into

Download Full-text

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

Drug Discovery Today Technologies ◽

10.1016/j.ddtec.2013.02.003 ◽

2013 ◽

Vol 10 (3) ◽

pp. e411-e418 ◽

Cited By ~ 23

Author(s):

Mengang Xu ◽

Markus A. Lill

Keyword(s):

Induced Fit Docking ◽

Induced Fit

Download Full-text