WONKA: objective novel complex analysis for ensembles of protein-ligand structures

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Abstract

© 2015 The Author(s). WONKA is a tool for the systematic analysis of an ensemble of protein-ligand structures. It makes the identification of conserved and unusual features within such an ensemble straightforward. WONKA uses an intuitive workflow to process structural co-ordinates. Ligand and protein features are summarised and then presented within an interactive web application. WONKA's power in consolidating and summarising large amounts of data is described through the analysis of three bromodomain datasets. Furthermore, and in contrast to many current methods, WONKA relates analysis to individual ligands, from which we find unusual and erroneous binding modes. Finally the use of WONKA as an annotation tool to share observations about structures is demonstrated. WONKA is freely available to download and install locally or can be used online at http://wonka.sgc.ox.ac.uk.

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Bradley, A. R., Wall, I. D., Von Delft, F., Green, D. V. S., Deane, C. M., & Marsden, B. D. (2015). WONKA: objective novel complex analysis for ensembles of protein-ligand structures. Journal of Computer-Aided Molecular Design, 29(10), 963–973. https://doi.org/10.1007/s10822-015-9866-z

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