3D-QSAR study of indol-2-yl ethanones derivatives as novel indoleamine 2,3-dioxygenase (IDO) inhibitors

3d-qsar approach using knn-mfa was applied to a series of indol-2-yl ethanones derivatives as novel ido inhibitors. for the purpose,22 compounds were used to develop models. to elucidate the structural properties required for ido inhibitory activity,we report here k-nearest neighbor molecular field analysis (knn-mfa)-based 3d-qsar model for indol-2-yl ethanones derivatives as novel ido inhibitors. overall model classification accuracy was 76.27 (q 2 = 0.7627,representing internal validation) in training set and 79.35 (pred-r 2 = 0.7935,representing external validation) in test set using sphere exclusion and forward as a method of data selection and variable selection,respectively. contour maps using this approach showed that hydrophobic and steric effects dominantly determine binding affinities. the information rendered by 3d-qsar model may lead to a better understanding of structural requirements of ido inhibitors and can help in the design of novel potent molecules. © 2012 hindawi publishing corporation.