Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

Affinity Prediction

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 affinity prediction with different force fields: Examination of the linear interaction energy method

Journal of Computational Chemistry ◽

10.1002/jcc.20047 ◽

2004 ◽

Vol 25 (10) ◽

pp. 1242-1254 ◽

Cited By ~ 85

Author(s):

Martin Almlöf ◽

BjØrn O. Brandsdal ◽

Johan Åqvist

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Force Fields ◽

Linear Interaction ◽

Binding Affinity Prediction ◽

Affinity Prediction

Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00890 ◽

2020 ◽

Vol 16 (2) ◽

pp. 1300-1310 ◽

Cited By ~ 2

Author(s):

Eko Aditya Rifai ◽

Valerio Ferrario ◽

Jürgen Pleiss ◽

Daan P. Geerke

Keyword(s):

Free Energy ◽

Protein Binding ◽

Interaction Energy ◽

Binding Affinity ◽

Solvation Free Energy ◽

Energy Approach ◽

Linear Interaction ◽

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 ◽

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.06.008 ◽

2016 ◽

Vol 70 ◽

pp. 236-245 ◽

Cited By ~ 3

Author(s):

Vasanthanathan Poongavanam ◽

Jacob Kongsted

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Journal of Molecular Modeling ◽

10.1007/s00894-015-2883-y ◽

2016 ◽

Vol 22 (1) ◽

Cited By ~ 9

Author(s):

C. Ruben Vosmeer ◽

Derk P. Kooi ◽

Luigi Capoferri ◽

Margreet M. Terpstra ◽

Nico P. E. Vermeulen ◽

...

Keyword(s):

Interaction Energy ◽

Energy Approach ◽

Linear Interaction ◽

Automated Recognition

Binding free energy calculation of peptides to carbon nanotubes using molecular dynamics with a linear interaction energy approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.018 ◽

2009 ◽

Vol 913 (1-3) ◽

pp. 63-69 ◽

Cited By ~ 7

Author(s):

Anahita Kyani ◽

Bahram Goliaei

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Free Energy ◽

Interaction Energy ◽

Binding Free Energy ◽

Energy Approach ◽

Free Energy Calculation ◽

Energy Calculation ◽

Linear Interaction ◽

Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

Journal of Medicinal Chemistry ◽

10.1021/jm020513b ◽

2003 ◽

Vol 46 (11) ◽

pp. 2074-2082 ◽

Cited By ~ 37

Author(s):

Brett A. Tounge ◽

Charles H. Reynolds

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

Applying linear interaction energy method for binding affinity calculations of podophyllotoxin analogues with tubulin using continuum solvent model and prediction of cytotoxic activity

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2009.02.003 ◽

2009 ◽

Vol 27 (8) ◽

pp. 930-943 ◽

Cited By ~ 14

Author(s):

Md. Afroz Alam ◽

Pradeep Kumar Naik

Keyword(s):

Cytotoxic Activity ◽

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

Continuum Solvent Model ◽

Solvent Model ◽

Binding Affinity Calculations

Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach

ACS Omega ◽

10.1021/acsomega.0c05361 ◽

2021 ◽

Author(s):

Kay S. Schaller ◽

Jeppe Kari ◽

Gustavo A. Molina ◽

Kasper D. Tidemand ◽

Kim Borch ◽

...

Keyword(s):

Interaction Energy ◽

Energy Approach ◽

Linear Interaction ◽

Cellulase Kinetics