dc.contributor.author | Patel, Hershna | |
dc.contributor.author | Kukol, Andreas | |
dc.date.accessioned | 2016-10-20T12:10:25Z | |
dc.date.available | 2016-10-20T12:10:25Z | |
dc.date.issued | 2016-08-23 | |
dc.identifier.citation | Patel , H & Kukol , A 2016 , ' Evaluation of a novel virtual screening strategy using receptor decoy binding sites ' , Journal of Negative Results in BioMedicine , vol. 15 , no. 15 . https://doi.org/10.1186/s12952-016-0058-8 | |
dc.identifier.issn | 1477-5751 | |
dc.identifier.uri | http://hdl.handle.net/2299/17274 | |
dc.description | © 2016 The Author(s). Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. | |
dc.description.abstract | Virtual screening is used in biomedical research to predict the binding affinity of a large set of small organic molecules to protein receptor targets. This report shows the development and evaluation of a novel yet straightforward attempt to improve this ranking in receptor-based molecular docking using a receptor-decoy strategy. This strategy includes defining a decoy binding site on the receptor and adjusting the ranking of the true binding-site virtual screen based on the decoy-site screen. The results show that by docking against a receptor-decoy site with Autodock Vina, improved Receiver Operator Characteristic Enrichment (ROCE) was achieved for 5 out of fifteen receptor targets investigated, when up to 15 % of a decoy site rank list was considered. No improved enrichment was seen for 7 targets, while for 3 targets the ROCE was reduced. The extent to which this strategy can effectively improve ligand prediction is dependent on the target receptor investigated. | en |
dc.format.extent | 5 | |
dc.format.extent | 1071267 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Negative Results in BioMedicine | |
dc.subject | virtual screening | |
dc.subject | docking | |
dc.subject | receptor-decoy | |
dc.subject | enrichment | |
dc.subject | adjusted ranking | |
dc.subject | Autodock Vina | |
dc.title | Evaluation of a novel virtual screening strategy using receptor decoy binding sites | en |
dc.contributor.institution | School of Life and Medical Sciences | |
dc.contributor.institution | Biosciences Research Group | |
dc.contributor.institution | Centre for Research in Mechanisms of Disease and Drug Discovery | |
dc.contributor.institution | Department of Clinical, Pharmaceutical and Biological Science | |
dc.contributor.institution | Centre for Future Societies Research | |
dc.description.status | Peer reviewed | |
rioxxterms.versionofrecord | 10.1186/s12952-016-0058-8 | |
rioxxterms.type | Journal Article/Review | |
herts.preservation.rarelyaccessed | true | |