Predicting the DPP-IV Inhibitory Activity pIC50 Based on Their Physicochemical Properties.
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) wa...
| Publicado en: | BioMed Research International Vol. 2013; pp. 798743 - 798744 |
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| Autores principales: | , , , , , , |
| Formato: | Journal Article |
| Publicado: |
Wiley-Blackwell
2013
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=104082258&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 104082258 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 23146133 FT2T jtl: BioMed Research International issn: 23146133 maglogo: N pubinfo: dt: 2013 vid: 2013 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 104082258 2012190634 NLM23865065 PMC3705804 104082258 ppf: 798743 ppct: 1 formats: fmt: @attributes: type: P tig: atl: Predicting the DPP-IV Inhibitory Activity pIC50 Based on Their Physicochemical Properties. aug: au: Gu, Tianhong Yang, Xiaoyan Li, Minjie Wu, Milin Su, Qiang Lu, Wencong Zhang, Yuhui affil: School of Materials Science and Engineering, Shanghai University, 149 Yan-Chang Road, Shanghai 200072, China. sug: subj: Peptide Hydrolases Metabolism Protease Inhibitors Protease Inhibitors Pharmacodynamics Physiochemical Phenomena Algorithms Models, Theoretical ab: 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. pubtype: Academic Journal doctype: Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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