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A note on utilising binary features as ligand descriptors
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dc.contributor.author | Mussa, Hamse Yussuf | |
dc.contributor.author | Mitchell, John B. O. | |
dc.contributor.author | Glen, Robert | |
dc.date.accessioned | 2015-12-11T14:40:03Z | |
dc.date.available | 2015-12-11T14:40:03Z | |
dc.date.issued | 2015-12-01 | |
dc.identifier.citation | Mussa , H Y , Mitchell , J B O & Glen , R 2015 , ' A note on utilising binary features as ligand descriptors ' , Journal of Cheminformatics , vol. 7 , 58 . https://doi.org/10.1186/s13321-015-0105-3 | en |
dc.identifier.issn | 1758-2946 | |
dc.identifier.other | PURE: 229886143 | |
dc.identifier.other | PURE UUID: 766ce255-e45c-4a25-951b-a54374477737 | |
dc.identifier.other | Scopus: 84956875892 | |
dc.identifier.other | ORCID: /0000-0002-0379-6097/work/34033382 | |
dc.identifier.other | WOS: 000366277900001 | |
dc.identifier.uri | https://hdl.handle.net/10023/7905 | |
dc.description | Mussa and Mitchell thank the BBSRC for funding this research through grant BB/I00596X/1. Mitchell thanks the Scottish Universities Life Sciences Alliance (SULSA) for financial support. | en |
dc.description.abstract | It is common in cheminformatics to represent the properties of a ligand as a string of 1’s and 0’s, with the intention of elucidating, inter alia, the relationship between the chemical structure of a ligand and its bioactivity. In this commentary we note that, where relevant but non-redundant features are binary, they inevitably lead to a classifier capable of capturing only a linear relationship between structural features and activity. If, instead, we were to use relevant but non-redundant real-valued features, the resulting predictive model would be capable of describing a non-linear structure-activity relationship. Hence, we suggest that real-valued features, where available, are to be preferred in this scenario. | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Cheminformatics | en |
dc.rights | © 2015 Mussa et al. 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. | en |
dc.subject | Binary descriptors | en |
dc.subject | Ligand chemical structure | en |
dc.subject | Linear relationship | en |
dc.subject | Bernoulli distribution | en |
dc.subject | QD Chemistry | en |
dc.subject | T-NDAS | en |
dc.subject.lcc | QD | en |
dc.title | A note on utilising binary features as ligand descriptors | en |
dc.type | Journal article | en |
dc.contributor.sponsor | BBSRC | en |
dc.description.version | Publisher PDF | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. Biomedical Sciences Research Complex | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1186/s13321-015-0105-3 | |
dc.description.status | Peer reviewed | en |
dc.identifier.url | http://www.jcheminf.com/content/7/1/58 | en |
dc.identifier.grantnumber | BB/I00596X/1 | en |
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