ScaffoldGraph: an open-source library for the generation and analysis of molecular scaffold networks and scaffold trees

Advanced search
Browse by:

Department | Year

UCL Theses | Latest

Deposit your research

ScaffoldGraph: an open-source library for the generation and analysis of molecular scaffold networks and scaffold trees

Scott, OB; Chan, AWE; (2020) ScaffoldGraph: an open-source library for the generation and analysis of molecular scaffold networks and scaffold trees. Bioinformatics , 36 (12) pp. 3930-3931. 10.1093/bioinformatics/btaa219. Green open access

Preview

Text
ScaffoldGraph.pdf - Accepted Version
Download (926kB) | Preview

Abstract

SUMMARY: ScaffoldGraph (SG) is an open-source Python library and command-line tool for the generation and analysis of molecular scaffold networks and trees, with the capability of processing large sets of input molecules. With the increase in high-throughput screening (HTS) data, scaffold graphs have proven useful for the navigation and analysis of chemical space, being used for visualisation, clustering, scaffold-diversity analysis and active-series identification. Built on RDKit and NetworkX, SG integrates scaffold graph analysis into the growing scientific/cheminformatics Python stack, increasing the flexibility and extendibility of the tool compared to existing software. AVAILABILITY AND IMPLEMENTATION: SG is freely available and released under the MIT license at https://github.com/UCLCheminformatics/ScaffoldGraph.

Type:	Article
Title:	ScaffoldGraph: an open-source library for the generation and analysis of molecular scaffold networks and scaffold trees
Location:	England
Open access status:	An open access version is available from UCL Discovery
DOI:	10.1093/bioinformatics/btaa219
Publisher version:	http://dx.doi.org/10.1093/bioinformatics/btaa219
Language:	English
Additional information:	This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification:	UCL UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Medicine UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Medicine > Department of Education
URI:	https://discovery.ucl.ac.uk/id/eprint/10094466