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and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The allorientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3DQSAR studies were thoroughly interpreted and discussed and confirmed the experimental pIC50 values.

Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents