کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1376537 | 981961 | 2008 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: In silico multi-filter screening approaches for developing novel β-secretase inhibitors In silico multi-filter screening approaches for developing novel β-secretase inhibitors](/preview/png/1376537.png)
A large database of chemical structures was screened for potential inhibitors of β-secretase was carried out using in silico multi-filter techniques. Substructure screening, computer-aided ligand docking, binding free energy calculations, and partial interaction energy analyses were performed successively to identify chemical compounds which could serve as different scaffolds from known β-secretase inhibitors for future drug design. We showed that our in silico multi-filter screening retrieved all known inhibitors from the compound database investigated, which suggests that the other compounds identified as inhibitors by this computerized screening process are potential β-secretase inhibitors.
A large database of chemical structures was screened for potential novel inhibitors of β-secretase using in silico multi-filter techniques. Compounds with a calculated strong binding free energy to β-secretase were selected as ‘hits’. The hits included all the compounds already identified as β-secretase inhibitors in the database, which validates the effectiveness of our in silico screening methods.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 18, Issue 9, 1 May 2008, Pages 2771–2775