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

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

Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein...

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Bibliographic Details
Main Authors: C. Ruben Vosmeer, René Pool, Mariël F. van Stee, Lovorka Perić-Hassler, Nico P. E. Vermeulen, Daan P. Geerke
Format: Article
Language:English
Published: MDPI AG 2014-01-01
Series:International Journal of Molecular Sciences
Subjects:
Automated binding free energy calculation
iterative LIE method
CYP 2D6
aryloxypropanolamines
Online Access:http://www.mdpi.com/1422-0067/15/1/798

Internet

http://www.mdpi.com/1422-0067/15/1/798

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