Cheminformatics Analysis of Dynamic WNK‐Inhibitor Interactions
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DOI: 10.1002/minf.201700138
Abstract: The With‐No‐Lysine (WNK) serine/threonine kinase family constitutes a unique and distinctive branch of the kinome. The four proteins of this family (WNK1/2/3/4) are involved in blood pressure regulation, body fluid, and electrolyte homeostasis. Herein, we… read more here.
Keywords: wnk inhibitor; dynamic wnk; family; inhibitor interactions ... See more keywords
Cheminformatics Analysis and Modeling with MacrolactoneDB
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DOI: 10.1038/s41598-020-63192-4
Abstract: Macrolactones, macrocyclic lactones with at least twelve atoms within the core ring, include diverse natural products such as macrolides with potent bioactivities (e.g. antibiotics) and useful drug-like characteristics. We have developed MacrolactoneDB, which integrates nearly… read more here.
Keywords: cheminformatics analysis; analysis modeling; modeling macrolactonedb;
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform
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DOI: 10.1186/s13321-020-00442-7
Abstract: Here, we introduce the ChemicalToolbox, a publicly available web server for performing cheminformatics analysis. The ChemicalToolbox provides an intuitive, graphical interface for common tools for downloading, filtering, visualizing and simulating small molecules and proteins. The… read more here.
Keywords: galaxy; chemicaltoolbox reproducible; analysis; chemicaltoolbox ... See more keywords