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Abstract
Comparative molecular field analysis (CoMFA) was performed for CYP2D6 substrates. The CoMFA model was built from the data set of substrates undergoing different CYP2D6 mediated metabolic reactions. The developed model has proven to be predictive, with cross validated correlation coefficient (q2) of 0.531 and non-cross validated correlation coefficient (r2) of 0.969. CoMFA model was also validated with independent test set of substrates which are not involved in model building. The obtained model helps to understand the stereoelectronic structural features that are responsible for the CYP2D6 mediated metabolism. The information obtained from contour maps of CoMFA could be useful to design a therapeutic analogues with improved metabolic profile toward CYP2D6.
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