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Pre-clustering data sets using cluster 4 x improves the signal-to-noise ratio of high-throughput crystallography drug-screening analysis

DOI: 10.1107/S2059798320012619 DOI Help

Authors: Helen M. Ginn (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 76

State: Published (Approved)
Published: November 2020

Open Access Open Access

Abstract: Drug and fragment screening at X-ray crystallography beamlines has been a huge success. However, it is inevitable that more high-profile biological drug targets will be identified for which high-quality, highly homogenous crystal systems cannot be found. With increasing heterogeneity in crystal systems, the application of current multi-data-set methods becomes ever less sensitive to bound ligands. In order to ease the bottleneck of finding a well behaved crystal system, pre-clustering of data sets can be carried out using cluster4x after data collection to separate data sets into smaller partitions in order to restore the sensitivity of multi-data-set methods. Here, the software cluster4x is introduced for this purpose and validated against published data sets using PanDDA, showing an improved total signal from existing ligands and identifying new hits in both highly heterogenous and less heterogenous multi-data sets. cluster4x provides the researcher with an interactive graphical user interface with which to explore multi-data set experiments.

Journal Keywords: clustering; fragment screening; heterogeneity; software

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

Facility: P11 and P14 at PETRA III

Added On: 28/10/2020 13:18

Documents:
di5038.pdf

Discipline Tags:

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

Technical Tags: