Predicting the DPP-IV Inhibitory Activity pIC50 Based on Their Physicochemical Properties. (19th June 2013)

• Record Type: Journal Article
• Authors: Gu, Tianhong; Yang, Xiaoyan; Li, Minjie; Wu, Milin; Su, Qiang; Lu, Wencong; Zhang, Yuhui
• Other Names: Cai Yudong Academic Editor.
• Is Part Of: BioMed research international. Volume 2013(2013)
• Publication Date: 2013-06-19
• Subjects: Medicine -- Periodicals; Biology -- Periodicals; Biotechnology -- Periodicals; Life sciences -- Periodicals; 610.5
• DOI: 10.1155/2013/798743
• Languages: English
• ISSNs: 2314-6133

Abstract

Abstract : The second development program developed in this work was introduced to obtain physicochemical properties of DPP-IV inhibitors. Based on the computation of molecular descriptors, a two-stage feature selection method called mRMR-BFS (minimum redundancy maximum relevance-backward feature selection) was adopted. Then, the support vector regression (SVR) was used in the establishment of the model to map DPP-IV inhibitors to their corresponding inhibitory activity possible. The squared correlation coefficient for the training set of LOOCV and the test set are 0.815 and 0.884, respectively. An online server for predicting inhibitory activity pIC50 of the DPP-IV inhibitors as described in this paper has been given in the introduction.