Article ID Journal Published Year Pages File Type
6877694 Journal of Molecular Graphics and Modelling 2014 10 Pages PDF
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
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