The macrocycle inhibitor landscape of SLC‐transporter

Author(s)
Nejra Granulo, Sergey Sosnin, Daniela Digles, Gerhard F. Ecker
Abstract

In the past years the interest in Solute Carrier Transporters (SLC) has increased due to their potential as drug targets. At the same time, macrocycles demonstrated promising activities as therapeutic agents. However, the overall macrocycle/SLC-transporter interaction landscape has not been fully revealed yet. In this study, we present a statistical analysis of macrocycles with measured activity against SLC-transporter. Using a data mining pipeline based on KNIME retrieved in total 825 bioactivity data points of macrocycles interacting with SLC-transporter. For further analysis of the SLC inhibitor profiles we developed an interactive KNIME workflow as well as an interactive map of the chemical space coverage utilizing parametric t-SNE models. The parametric t-SNE models provide a good discrimination ability among several corresponding SLC subfamilies’ targets. The KNIME workflow, the dataset, and the visualization tool are freely available to the community.

Organisation(s)
Department of Pharmaceutical Sciences
External organisation(s)
Universität Wien
Journal
Molecular Informatics
ISSN
1868-1751
DOI
https://doi.org/10.1002/minf.202300287
Publication date
2024
Peer reviewed
Yes
Austrian Fields of Science 2012
104027 Computational chemistry, 301201 Pharmaceutical and drug analysis
ASJC Scopus subject areas
Drug Discovery, Molecular Medicine, Structural Biology, Computer Science Applications, Organic Chemistry
Portal url
https://ucris.univie.ac.at/portal/en/publications/the-macrocycle-inhibitor-landscape-of-slctransporter(afc20465-7cf5-45b2-8d39-a1a8454506c7).html