Structure-based site of metabolism prediction for cytochrome P450 2D6.


Realistic representation of protein flexibility in biomolecular simulations remains an unsolved fundamental problem and is an active area of research. The high flexibility of the cytochrome P450 2D6 (CYP2D6) active site represents a challenge for accurate prediction of the preferred binding mode and site of metabolism (SOM) for compounds metabolized by this… (More)
DOI: 10.1021/jm2006468


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