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http://hdl.handle.net/1942/21734
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DC Field | Value | Language |
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dc.contributor.author | PERUALILA, Nolen Joy | - |
dc.contributor.author | TALLOEN, Willem | - |
dc.contributor.author | SHKEDY, Ziv | - |
dc.contributor.author | Göhlmann, Hinrich W. H. | - |
dc.contributor.author | VAN MOERBEKE, Marijke | - |
dc.contributor.author | KASIM, Adetayo | - |
dc.date.accessioned | 2016-07-13T13:36:22Z | - |
dc.date.available | 2016-07-13T13:36:22Z | - |
dc.date.issued | 2016 | - |
dc.identifier.citation | Journal of Bioinformatics and Computational Biology, 14 (4) | - |
dc.identifier.issn | 0219-7200 | - |
dc.identifier.uri | http://hdl.handle.net/1942/21734 | - |
dc.description.abstract | The modern process of discovering candidate molecules in early drug discovery phase includes a wide range of approaches to extract vital information from the intersection of biology and chemistry. A typical strategy in compound selection involves compound clustering based on chemical similarity to obtain representative chemically diverse compounds (not incorporating potency information). In this paper, we propose an integrative clustering approach that makes use of both biological (compound efficacy) and chemical (structural features) data sources for the purpose of discovering a subset of compounds with aligned structural and biological properties. The datasets are integrated at the similarity level by assigning complementary weights to produce a weighted similarity matrix, serving as a generic input in any clustering algorithm. This new analysis work flow is semi-supervised method since, after the determination of clusters, a secondary analysis is performed wherein it finds differentially expressed genes associated to the derived integrated cluster(s) to further explain the compound-induced biological effects inside the cell. In this paper, datasets from two drug development oncology projects are used to illustrate the usefulness of the weighted similarity-based clustering approach to integrate multi-source high-dimensional information to aid drug discovery. Compounds that are structurally and biologically similar to the reference compounds are discovered using this proposed integrative approach. | - |
dc.description.sponsorship | Nolen Perualila-Tan would like to thank Janssen Pharmaceutica NV for funding a part of her PhD project. The authors would like to gratefully acknowledge the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT) for providing them with the O&O grant 100988: QSTAR Quantitative structure transcriptional activity relationship. Ziv Shkedy and Nolen Perualila-Tan also gratefully acknowledge the support from the IAP Research Network P7/06 of the Belgian State (Belgian Science Policy). | - |
dc.language.iso | en | - |
dc.rights | © World Scientific Publishing Europe Ltd. | - |
dc.subject.other | bioactivity; chemical structure; clustering; transcriptomic | - |
dc.title | Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 22 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | 1 | - |
dc.identifier.volume | 14 | - |
local.format.pages | 22 | - |
local.bibliographicCitation.jcat | A1 | - |
local.contributor.corpauthor | Quantitative Structure Transcription Assay Relationships (QSTAR) Consortium | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.bibliographicCitation.artnr | 1650018 | - |
dc.identifier.doi | 10.1142/S0219720016500189 | - |
dc.identifier.isi | 000384031700007 | - |
item.fullcitation | PERUALILA, Nolen Joy; TALLOEN, Willem; SHKEDY, Ziv; Göhlmann, Hinrich W. H.; VAN MOERBEKE, Marijke & KASIM, Adetayo (2016) Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery. In: Journal of Bioinformatics and Computational Biology, 14 (4). | - |
item.contributor | PERUALILA, Nolen Joy | - |
item.contributor | TALLOEN, Willem | - |
item.contributor | SHKEDY, Ziv | - |
item.contributor | Göhlmann, Hinrich W. H. | - |
item.contributor | VAN MOERBEKE, Marijke | - |
item.contributor | KASIM, Adetayo | - |
item.validation | ecoom 2017 | - |
item.accessRights | Restricted Access | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 0219-7200 | - |
crisitem.journal.eissn | 1757-6334 | - |
Appears in Collections: | Research publications |
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perualila-tan2016.pdf Restricted Access | Published version | 518.01 kB | Adobe PDF | View/Open Request a copy |
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