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- Publisher Website: 10.1038/srep00323
- Scopus: eid_2-s2.0-84859746204
- PMID: 22435086
- WOS: WOS:000301775600002
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Article: How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases
Title | How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases |
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Authors | |
Issue Date | 2012 |
Publisher | Nature Publishing Group. The Journal's web site is located at http://www.nature.com/srep/index.html |
Citation | Scientific Reports, 2012, v. 2, article no. 323 How to Cite? |
Abstract | Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black boxg' protocols supplied by the software companies. Such studies have to be considered carefully as the docking programs can be tweaked towards optimum performance by selecting the parameters suitable for the target of interest. In this study we address the problem of selecting an appropriate docking and scoring function combination (88 docking algorithm-scoring functions) for substrate specificity predictions for feruloyl esterases, an industrially relevant enzyme family. We also propose the 'Key Interaction Score Systemg' (KISS), a more biochemically meaningful measure for evaluation of docking programs based on pose prediction accuracy. |
Persistent Identifier | http://hdl.handle.net/10722/181264 |
ISSN | 2023 Impact Factor: 3.8 2023 SCImago Journal Rankings: 0.900 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Udatha, DBRKG | en_US |
dc.contributor.author | Sugaya, N | en_US |
dc.contributor.author | Olsson, L | en_US |
dc.contributor.author | Panagiotou, G | en_US |
dc.date.accessioned | 2013-02-21T02:03:36Z | - |
dc.date.available | 2013-02-21T02:03:36Z | - |
dc.date.issued | 2012 | en_US |
dc.identifier.citation | Scientific Reports, 2012, v. 2, article no. 323 | en_US |
dc.identifier.issn | 2045-2322 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/181264 | - |
dc.description.abstract | Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black boxg' protocols supplied by the software companies. Such studies have to be considered carefully as the docking programs can be tweaked towards optimum performance by selecting the parameters suitable for the target of interest. In this study we address the problem of selecting an appropriate docking and scoring function combination (88 docking algorithm-scoring functions) for substrate specificity predictions for feruloyl esterases, an industrially relevant enzyme family. We also propose the 'Key Interaction Score Systemg' (KISS), a more biochemically meaningful measure for evaluation of docking programs based on pose prediction accuracy. | en_US |
dc.language | eng | en_US |
dc.publisher | Nature Publishing Group. The Journal's web site is located at http://www.nature.com/srep/index.html | en_US |
dc.relation.ispartof | Scientific Reports | en_US |
dc.rights | This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | - |
dc.title | How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases | en_US |
dc.type | Article | en_US |
dc.identifier.email | Panagiotou, G: gipa@hku.hk | en_US |
dc.identifier.authority | Panagiotou, G=rp01725 | en_US |
dc.description.nature | published_or_final_version | en_US |
dc.identifier.doi | 10.1038/srep00323 | en_US |
dc.identifier.pmid | 22435086 | - |
dc.identifier.scopus | eid_2-s2.0-84859746204 | en_US |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-84859746204&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 2 | en_US |
dc.identifier.spage | article no. 323 | - |
dc.identifier.spage | article no. 323 | - |
dc.identifier.isi | WOS:000301775600002 | - |
dc.publisher.place | United Kingdom | en_US |
dc.identifier.scopusauthorid | Udatha, DBRKG=36704182100 | en_US |
dc.identifier.scopusauthorid | Sugaya, N=55185419500 | en_US |
dc.identifier.scopusauthorid | Olsson, L=7203077540 | en_US |
dc.identifier.scopusauthorid | Panagiotou, G=8566179700 | en_US |
dc.identifier.issnl | 2045-2322 | - |