Granulo N, Sosnin S, Digles D, Ecker G. The macrocycle inhibitor landscape of SLC-transporter. Mol Inform. 2024 Jan 30. doi: 10.1002/minf.202300287. Epub ahead of print. PMID: 38288682.
DOI
https://doi.org/10.1002/minf.202300287
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.
Funding
We acknowledge funding provided by the RESOLUTE project. The RESOLUTE project has received funding from the Innovative Medicines Initiative 2 Joint Undertaking under grant agreement No 777372. This Joint Undertaking receives support from the European Union's Horizon 2020 research and innovation programme and EFPIA. We also acknowledge funding provided by the Austrian Science Fund FWF AW012321 MolTag.
Rights and permissions
© 2024 Wiley-VCH GmbH
Keywords
Macrocycles, SLC Transporters, KNIME, Data Mining, ChEMBL
