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10.1038/srep11970

http://scihub22266oqcxt.onion/10.1038/srep11970
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suck abstract from ncbi


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pmid26155766      Sci+Rep 2015 ; 5 (ä): ä
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  • Large-scale Direct Targeting for Drug Repositioning and Discovery #MMPMID26155766
  • Zheng C; Guo Z; Huang C; Wu Z; Li Y; Chen X; Fu Y; Ru J; Ali Shar P; Wang Y; Wang Y
  • Sci Rep 2015[]; 5 (ä): ä PMID26155766show ga
  • A system-level identification of drug-target direct interactions is vital to drug repositioning and discovery. However, the biological means on a large scale remains challenging and expensive even nowadays. The available computational models mainly focus on predicting indirect interactions or direct interactions on a small scale. To address these problems, in this work, a novel algorithm termed weighted ensemble similarity (WES) has been developed to identify drug direct targets based on a large-scale of 98,327 drug-target relationships. WES includes: (1) identifying the key ligand structural features that are highly-related to the pharmacological properties in a framework of ensemble; (2) determining a drug?s affiliation of a target by evaluation of the overall similarity (ensemble) rather than a single ligand judgment; and (3) integrating the standardized ensemble similarities (Z score) by Bayesian network and multi-variate kernel approach to make predictions. All these lead WES to predict drug direct targets with external and experimental test accuracies of 70% and 71%, respectively. This shows that the WES method provides a potential in silico model for drug repositioning and discovery.
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