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Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products
Sun Y.2; Zhou H.2; Zhu H.2; Leung S.-W.2
2016-01-25
Source PublicationScientific Reports
ISSN20452322
Volume6
AbstractSirtuin 1 (SIRT1) is a nicotinamide adenine dinucleotide-dependent deacetylase, and its dysregulation can lead to ageing, diabetes, and cancer. From 346 experimentally confirmed SIRT1 inhibitors, an inhibitor structure pattern was generated by inductive logic programming (ILP) with DMax Chemistry Assistant software. The pattern contained amide, amine, and hetero-aromatic five-membered rings, each of which had a hetero-atom and an unsubstituted atom at a distance of 2. According to this pattern, a ligand-based virtual screening of 1 444 880 active compounds from Chinese herbs identified 12 compounds as inhibitors of SIRT1. Three compounds (ZINC08790006, ZINC08792229, and ZINC08792355) had high affinity (-7.3,-7.8, and-8.6 kcal/mol, respectively) for SIRT1 as estimated by molecular docking software AutoDock Vina. This study demonstrated a use of ILP and background knowledge in machine learning to facilitate virtual screening.
DOI10.1038/srep19312
URLView the original
Language英語
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Cited Times [WOS]:5   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.University of Edinburgh
2.Universidade de Macau
Recommended Citation
GB/T 7714
Sun Y.,Zhou H.,Zhu H.,et al. Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products[J]. Scientific Reports,2016,6.
APA Sun Y.,Zhou H.,Zhu H.,&Leung S.-W..(2016).Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products.Scientific Reports,6.
MLA Sun Y.,et al."Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products".Scientific Reports 6(2016).
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