ArticleJournal of computer-aided molecular design2015
WONKA: objective novel complex analysis for ensembles of protein-ligand structures.
Article in Journal of computer-aided molecular design, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.Journal of chemical information and modeling · 2022Article
- Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies.Frontiers in molecular biosciences · 2022Article
- Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.Molecules (Basel, Switzerland) · 2021Review
- Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites.Structural dynamics (Melville, N.Y.) · 2017Article
- WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.Acta crystallographica. Section D, Structural biology · 2017Article
- MANORAA (Mapping Analogous Nuclei Onto Residue And Affinity) for identifying protein-ligand fragment interaction, pathways and SNPs.Nucleic acids research · 2016Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
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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Registered trials
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