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

Guest Binding

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 ◽

Discovery of Kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model

Journal of Medicinal Chemistry ◽

10.1021/jm070654j ◽

2008 ◽

Vol 51 (5) ◽

pp. 1179-1188 ◽

Cited By ~ 45

Author(s):

Peter Kolb ◽

Danzhi Huang ◽

Fabian Dey ◽

Amedeo Caflisch

Keyword(s):

Interaction Energy ◽

High Throughput ◽

Kinase Inhibitors ◽

Energy Model ◽

Linear Interaction ◽

Docking And Scoring

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

Quantitative Three Dimensional Structure Linear Interaction Energy Model of 5′-O-[N-(Salicyl)sulfamoyl]adenosine and the Aryl Acid Adenylating Enzyme MbtA

Journal of Medicinal Chemistry ◽

10.1021/jm800668u ◽

2008 ◽

Vol 51 (22) ◽

pp. 7154-7160 ◽

Cited By ~ 13

Author(s):

Nicholas P. Labello ◽

Eric M. Bennett ◽

David M. Ferguson ◽

Courtney C. Aldrich

Keyword(s):

Interaction Energy ◽

Three Dimensional ◽

Energy Model ◽

Dimensional Structure ◽

Linear Interaction ◽

Three Dimensional Structure

Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b05628 ◽

2016 ◽

Vol 120 (32) ◽

pp. 7824-7835 ◽

Cited By ~ 1

Author(s):

Williams E. Miranda ◽

Van A. Ngo ◽

Pedro A. Valiente ◽

Sergei Yu. Noskov

Keyword(s):

Interaction Energy ◽

Substrate Recognition ◽

Energy Model ◽

Linear Interaction ◽

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

PLoS ONE ◽

10.1371/journal.pone.0142232 ◽

2015 ◽

Vol 10 (11) ◽

pp. e0142232 ◽

Cited By ~ 18

Author(s):

Luigi Capoferri ◽

Marlies C. A. Verkade-Vreeker ◽

Danny Buitenhuis ◽

Jan N. M. Commandeur ◽

Manuel Pastor ◽

...

Keyword(s):

Cytochrome P450 ◽

Interaction Energy ◽

Reliability Estimation ◽

Binding Affinities ◽

Cytochrome P450 1A2 ◽

Linear Interaction ◽

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 ◽