Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Binding Affinities for a Series of Selective Inhibitors of Gelatinase-A Using Molecular Dynamics with a Linear Interaction Energy Approach

The Journal of Physical Chemistry B ◽

10.1021/jp0044476 ◽

2001 ◽

Vol 105 (22) ◽

pp. 5304-5315 ◽

Cited By ~ 22

Author(s):

T. J. Hou ◽

W. Zhang ◽

X. J. Xu

Keyword(s):

Molecular Dynamics ◽

Interaction Energy ◽

Energy Approach ◽

Gelatinase A ◽

Binding Affinities ◽

Selective Inhibitors ◽

Linear Interaction ◽

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.7b00222 ◽

2017 ◽

Vol 57 (9) ◽

pp. 2294-2308 ◽

Cited By ~ 8

Author(s):

Marc van Dijk ◽

Antonius M. ter Laak ◽

Jörg D. Wichard ◽

Luigi Capoferri ◽

Nico P. E. Vermeulen ◽

...

Keyword(s):

Cytochrome P450 ◽

Interaction Energy ◽

Binding Affinity ◽

Aromatase Inhibitors ◽

Linear Interaction ◽

Binding Affinity Prediction ◽

Affinity Prediction ◽

P450 Aromatase ◽

Cytochrome P450 Aromatase

Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-017-0055-0 ◽

2017 ◽

Vol 32 (1) ◽

pp. 239-249 ◽

Cited By ~ 9

Author(s):

Eko Aditya Rifai ◽

Marc van Dijk ◽

Nico P. E. Vermeulen ◽

Daan P. Geerke

Keyword(s):

Free Energy ◽

Interaction Energy ◽

Binding Free Energy ◽

Reliability Estimation ◽

Farnesoid X Receptor ◽

Grand Challenge ◽

Linear Interaction ◽

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b03245 ◽

2018 ◽

Vol 122 (26) ◽

pp. 6810-6814 ◽

Cited By ~ 1

Author(s):

Joel José Montalvo-Acosta ◽

Paulina Pacak ◽

Diego Enry Barreto Gomes ◽

Marco Cecchini

Keyword(s):

Interaction Energy ◽

Energy Model ◽

Binding Affinities ◽

Linear Interaction ◽

Guest Binding

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2015.06.010 ◽

2015 ◽

Vol 61 ◽

pp. 44-52 ◽

Cited By ~ 3

Author(s):

Erik Rosendahl Kjellgren ◽

Oliver Emil Skytte Glue ◽

Peter Reinholdt ◽

Julie Egeskov Meyer ◽

Jacob Kongsted ◽

...

Keyword(s):

Comparative Study ◽

Interaction Energy ◽

Energy Method ◽

Binding Affinities ◽

Linear Interaction ◽

Phosphodiesterase 10A

Calculation of binding affinities of HIV-1 RT and β-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

Journal of Molecular Modeling ◽

10.1007/s00894-007-0229-0 ◽

2007 ◽

Vol 13 (10) ◽

pp. 1081-1097 ◽

Cited By ~ 5

Author(s):

Niall J. English

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Binding Affinities ◽

Continuum Solvation ◽

Linear Interaction ◽

Hiv 1

Linear interaction energy approximation for binding affinities of nevirapine and HEPT analogues with HIV-1 reverse transcriptase

Molecular Simulation ◽

10.1080/08927020902929828 ◽

2009 ◽

Vol 35 (15) ◽

pp. 1224-1241 ◽

Cited By ~ 4

Author(s):

Antonios Tavlarakis ◽

Ruhong Zhou

Keyword(s):

Reverse Transcriptase ◽

Interaction Energy ◽

Binding Affinities ◽

Linear Interaction ◽

Energy Approximation ◽

Hiv 1

Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-018-0162-6 ◽

2018 ◽

Vol 33 (1) ◽

pp. 105-117 ◽

Cited By ~ 12

Author(s):

Xibing He ◽

Viet H. Man ◽

Beihong Ji ◽

Xiang-Qun Xie ◽

Junmei Wang

Keyword(s):

Ligand Binding ◽

Interaction Energy ◽

Energy Method ◽

Cathepsin S ◽

Grand Challenge ◽

Binding Affinities ◽

Linear Interaction ◽

Superimposing the 27 crystal protein/inhibitor complexes of β-secretase to calculate the binding affinities by the linear interaction energy method

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2010.09.050 ◽

2010 ◽

Vol 20 (22) ◽

pp. 6533-6537 ◽

Cited By ~ 7

Author(s):

Shu Liu ◽

Li-Hua Zhou ◽

Hua-Qiao Wang ◽

Zhi-Bin Yao

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Crystal Protein ◽

Binding Affinities ◽

Protein Inhibitor ◽

Linear Interaction ◽

Linear interaction energy models for β-secretase (BACE) inhibitors: Role of van der Waals, electrostatic, and continuum-solvation terms

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2005.10.002 ◽

2006 ◽

Vol 24 (6) ◽

pp. 475-484 ◽

Cited By ~ 19

Author(s):

Brett A. Tounge ◽

Ramkumar Rajamani ◽

Ellen W. Baxter ◽

Allen B. Reitz ◽

Charles H. Reynolds

Keyword(s):

Interaction Energy ◽

Van Der Waals ◽

Continuum Solvation ◽

Linear Interaction ◽

Energy Models