دورية أكاديمية
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts.
| العنوان: | Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. |
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| المؤلفون: | Liggi S; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK., Drakakis G, Koutsoukas A, Cortes-Ciriano I, Martínez-Alonso P, Malliavin TE, Velazquez-Campoy A, Brewerton SC, Bodkin MJ, Evans DA, Glen RC, Carrodeguas JA, Bender A |
| المصدر: | Future medicinal chemistry [Future Med Chem] 2014; Vol. 6 (18), pp. 2029-56. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Future Science Country of Publication: England NLM ID: 101511162 Publication Model: Print Cited Medium: Internet ISSN: 1756-8927 (Electronic) Linking ISSN: 17568919 NLM ISO Abbreviation: Future Med Chem Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: London : Future Science, 2009- |
| مواضيع طبية MeSH: | Computational Biology* , Computer Simulation*, Small Molecule Libraries/*metabolism, Animals ; Apoptosis/drug effects ; Mice ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/toxicity ; Stem Cells/cytology ; Stem Cells/drug effects |
| مستخلص: | Background: An in silico mechanism-of-action analysis protocol was developed, comprising molecule bioactivity profiling, annotation of predicted targets with pathways and calculation of enrichment factors to highlight targets and pathways more likely to be implicated in the studied phenotype. Results: The method was applied to a cytotoxicity phenotypic endpoint, with enriched targets/pathways found to be statistically significant when compared with 100 random datasets. Application on a smaller apoptotic set (10 molecules) did not allowed to obtain statistically relevant results, suggesting that the protocol requires modification such as analysis of the most frequently predicted targets/annotated pathways. Conclusion: Pathway annotations improved the mechanism-of-action information gained by target prediction alone, allowing a better interpretation of the predictions and providing better mapping of targets onto pathways. |
| المشرفين على المادة: | 0 (Small Molecule Libraries) |
| تواريخ الأحداث: | Date Created: 20141223 Date Completed: 20150910 Latest Revision: 20141223 |
| رمز التحديث: | 20240628 |
| DOI: | 10.4155/fmc.14.137 |
| PMID: | 25531967 |
| قاعدة البيانات: | MEDLINE |
PDF full text from Publisher | تدمد: | 1756-8927 |
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| DOI: | 10.4155/fmc.14.137 |