Exploring different virtual screening strategies for acetylcholinesterase inhibitors.
The virtual screening problems associated with acetylcholinesterase (AChE) inhibitors were explored using multiple shape, and structure-based modeling strategies. The employed strategies include molecular docking, similarity search, and pharmacophore modeling. A subset from directory of useful decoy...
| Publicado en: | BioMed Research International Vol. 2013; pp. 236850 - 236851 |
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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=104120839&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 104120839 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: 104120839 2012401392 NLM24294601 PMC3835907 104120839 ppf: 236850 ppct: 1 formats: fmt: @attributes: type: P tig: atl: Exploring different virtual screening strategies for acetylcholinesterase inhibitors. aug: au: Mishra, Nibha Basu, Arijit affil: Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, India. sug: subj: Acetylcholinesterase Metabolism Cholinesterase Inhibitors Analysis Cholinesterase Inhibitors Pharmacodynamics Drug Evaluation, Preclinical User-Computer Interface Cholinesterases Metabolism Amino Acids Laboratory Chemicals Models, Theoretical Proteins ROC Curve ab: The virtual screening problems associated with acetylcholinesterase (AChE) inhibitors were explored using multiple shape, and structure-based modeling strategies. The employed strategies include molecular docking, similarity search, and pharmacophore modeling. A subset from directory of useful decoys (DUD) related to AChE inhibitors was considered, which consists of 105 known inhibitors and 3732 decoys. Statistical quality of the models was evaluated by enrichment factor (EF) metrics and receiver operating curve (ROC) analysis. The results revealed that electrostatic similarity search protocol using EON (ET.combo) outperformed all other protocols with outstanding enrichment of >95% in top 1% and 2% of the dataset with an AUC of 0.958. Satisfactory performance was also observed for shape-based similarity search protocol using ROCS and PHASE. In contrast, the molecular docking protocol performed poorly with enrichment factors <30% in all cases. The shape- and electrostatic-based similarity search protocol emerged as a plausible solution for virtual screening of AChE inhibitors. pubtype: Academic Journal doctype: Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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