The macrocycle inhibitor landscape of SLC‐transporter

Nejra Granulo, Sergey Sosnin, Daniela Digles, Gerhard F. Ecker (Corresponding author)

Publications: Contribution to journalArticlePeer Reviewed

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.

Original languageEnglish
Article numbere202300287
Number of pages18
JournalMolecular Informatics
Volume43
Issue number5
Early online date30 Jan 2024
DOIs
Publication statusPublished - May 2024

Austrian Fields of Science 2012

  • 104027 Computational chemistry
  • 301201 Pharmaceutical and drug analysis

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