Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors
Joint Authors
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-11-04
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Mishra, Nibha& Basu, Arijit. 2013. Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors. BioMed Research International،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-1003757
Modern Language Association (MLA)
Mishra, Nibha& Basu, Arijit. Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors. BioMed Research International No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-1003757
American Medical Association (AMA)
Mishra, Nibha& Basu, Arijit. Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors. BioMed Research International. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-1003757
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1003757