CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

Because of the large flexibility and malleability of Cytochrome P450 enzymes (CYPs), in silico prediction of CYP binding affinities to drugs and other xenobiotic compounds is a true challenge. In the current work, we use an iterative linear interaction energy (LIE) approach to compute CYP binding af...

Full description

Bibliographic Details
Main Authors: Lovorka Perić-Hassler, Eva Stjernschantz, Chris Oostenbrink, Daan P. Geerke
Format: Article
Language:English
Published: MDPI AG 2013-12-01
Series:International Journal of Molecular Sciences
Subjects:
binding free energies
LIE method
CYP 2D6
thiourea ligands
Online Access:http://www.mdpi.com/1422-0067/14/12/24514

Internet

http://www.mdpi.com/1422-0067/14/12/24514

Similar Items