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http://hdl.handle.net/1942/28686
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DC Field | Value | Language |
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dc.contributor.author | Gladysz, Rafaela | - |
dc.contributor.author | Dos Santos, Fabio Mendes | - |
dc.contributor.author | LANGENAEKER, Wilfried | - |
dc.contributor.author | Thijs, Gert | - |
dc.contributor.author | Augustyns, Koen | - |
dc.contributor.author | De Winter, Hans | - |
dc.date.accessioned | 2019-07-09T11:43:33Z | - |
dc.date.available | 2019-07-09T11:43:33Z | - |
dc.date.issued | 2018 | - |
dc.identifier.citation | JOURNAL OF CHEMINFORMATICS, 10 (Art N° 9) | - |
dc.identifier.issn | 1758-2946 | - |
dc.identifier.uri | http://hdl.handle.net/1942/28686 | - |
dc.description.abstract | Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and atomic softness properties. This approach can easily be widened to also include additional atomic properties. Our novel methodology finds its roots in the experimental affinity fingerprinting technology developed in the 1990's by Terrapin Technologies. Here we have translated it into a purely virtual approach using artificial affinity cages and a simplified metric to calculate the interaction between these cages and the atomic properties. A typical spectrophore consists of a vector of 48 real numbers. This makes it highly suitable for the calculation of a wide range of similarity measures for use in virtual screening and for the investigation of quantitative structure-activity relationships in combination with advanced statistical approaches such as self-organizing maps, support vector machines and neural networks. In our present report we demonstrate the applicability of our novel methodology for scaffold hopping as well as virtual screening. | - |
dc.description.sponsorship | National Council for Scientific and Technological Development (CNPq) of Brazil; FWO, Belgium | - |
dc.language.iso | en | - |
dc.publisher | BIOMED CENTRAL LTD | - |
dc.rights | © The Author(s) 2018. 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.subject.other | Spectrophore; Pharmacophore; Affinity fingerprinting; Artificial cage; Descriptor; Fingerprint; Compound similarity; QSAR; Tanimoto; Acetylcholinesterase; Thrombin; Scaffold hopping; Virtual screening | - |
dc.subject.other | Spectrophore; Pharmacophore; Afnity fngerprinting; Artifcial cage; Descriptor; Fingerprint; Compound similarity; QSAR; Tanimoto; Acetylcholinesterase; Thrombin; Scafold hopping; Virtual screening | - |
dc.title | Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening | - |
dc.type | Journal Contribution | - |
dc.identifier.volume | 10 | - |
local.format.pages | 24 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Gladysz, Rafaela; Dos Santos, Fabio Mendes; Augustyns, Koen; De Winter, Hans] Fac Pharmaceut Biomed & Vet Sci, Dept Pharmaceut Sci, Lab Med Chem, Campus Drie Eiken,Bldg A,Univ Pl 1, B-2610 Antwerp, Belgium. [Langenaeker, Wilfried] Fac Sci, Dept Chem, Campus Diepenbeek,Agoralaan,Bldg D, B-3590 Diepenbeek, Belgium. [Thijs, Gert] Agilent, Clin Applicat Div, Technol Laan 3, B-3001 Louvain, Belgium. | - |
local.publisher.place | LONDON | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.bibliographicCitation.artnr | 9 | - |
local.class | dsPublValOverrule/author_version_not_expected | - |
local.class | dsPublValOverrule/internal_author_not_expected | - |
local.class | IncludeIn-ExcludeFrom-List/ExcludeFromFRIS | - |
dc.identifier.doi | 10.1186/s13321-018-0268-9 | - |
dc.identifier.isi | 000427171200001 | - |
item.validation | ecoom 2019 | - |
item.fulltext | With Fulltext | - |
item.accessRights | Open Access | - |
item.fullcitation | Gladysz, Rafaela; Dos Santos, Fabio Mendes; LANGENAEKER, Wilfried; Thijs, Gert; Augustyns, Koen & De Winter, Hans (2018) Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening. In: JOURNAL OF CHEMINFORMATICS, 10 (Art N° 9). | - |
item.contributor | Gladysz, Rafaela | - |
item.contributor | Dos Santos, Fabio Mendes | - |
item.contributor | LANGENAEKER, Wilfried | - |
item.contributor | Thijs, Gert | - |
item.contributor | Augustyns, Koen | - |
item.contributor | De Winter, Hans | - |
crisitem.journal.issn | 1758-2946 | - |
crisitem.journal.eissn | 1758-2946 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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s13321-018-0268-9.pdf | Published version | 2.37 MB | Adobe PDF | View/Open |
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