%0 Journal Article
%T 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors
%A Kamlendra S. Bhadoriya
%A Shailesh V. Jain
%A Sanjaykumar B. Bari
%A Manish L. Chavhan
%A Kuldeep R. Vispute
%J Journal of Chemistry
%D 2012
%I Hindawi Publishing Corporation
%R 10.1155/2012/368617
%X 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% (q2 = 0.7627, representing internal validation) in training set and 79.35% (pred_r2 = 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.
%U http://www.hindawi.com/journals/chem/2012/368617/