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The macrocycle inhibitor landscape of SLC-transporter.
Granulo, Nejra; Sosnin, Sergey; Digles, Daniela; Ecker, Gerhard F.
Afiliación
  • Granulo N; Department of Pharmaceutical Sciences, University of Vienna, Josef Holaubek Platz 2, 1090, Vienna, Austria.
  • Sosnin S; Research Platform NeGeMac-Next Generation Macrocycles to Address Challenging Protein Interfaces, University of Vienna, 1090, Vienna, Austria.
  • Digles D; Department of Pharmaceutical Sciences, University of Vienna, Josef Holaubek Platz 2, 1090, Vienna, Austria.
  • Ecker GF; Department of Pharmaceutical Sciences, University of Vienna, Josef Holaubek Platz 2, 1090, Vienna, Austria.
Mol Inform ; 43(5): e202300287, 2024 May.
Article en En | MEDLINE | ID: mdl-38288682
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Compuestos Macrocíclicos Límite: Humans Idioma: En Revista: Mol Inform Año: 2024 Tipo del documento: Article País de afiliación: Austria Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Compuestos Macrocíclicos Límite: Humans Idioma: En Revista: Mol Inform Año: 2024 Tipo del documento: Article País de afiliación: Austria Pais de publicación: Alemania