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

DOI: 10.1007/s10822-015-9866-z DOI Help
PMID: 26387008 PMID Help

Authors: Anthony Bradley (University of Oxford) , I. D. Wall (GlaxoSmithKline) , Frank Von Delft (Diamond Light Source) , D. V. S. Green (GlaxoSmithKline) , C. M. Deane (University of Oxford) , B. D. Marsden (University of Oxford)
Co-authored by industrial partner: Yes

Type: Journal Paper
Journal: Journal Of Computer-Aided Molecular Design

State: Published (Approved)
Published: September 2015

Open Access Open Access

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.

Journal Keywords: Structure Based Drug Design; Data Driven Drug Design; Bromodomains

Subject Areas: Information and Communication Technology, Biology and Bio-materials, Medicine

Instruments: I04-1-Macromolecular Crystallography (fixed wavelength)

Added On: 25/10/2015 19:59


Discipline Tags:

Health & Wellbeing Computing & software technologies Information & Communication Technologies Structural biology Data processing Drug Discovery Life Sciences & Biotech

Technical Tags:

Diffraction Macromolecular Crystallography (MX)