Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6877694 | Journal of Molecular Graphics and Modelling | 2014 | 10 Pages |
Abstract
- Structure-based method was used for SOM prediction of CYP2A6 substrates.
- Effects of CYP2A6 protein flexibility on SOM prediction for its substrates were explored.
- The snapshot structures from MD simulations exhibited higher prediction accuracy than the crystal structures.
- Prediction accuracy for the low Km substrates is comparable to that by ligand-based methods.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yayun Sheng, Yingjie Chen, Lei Wang, Guixia Liu, Weihua Li, Yun Tang,