July 2022 newsletter
Comp chem news including New Flare™ Python Cookbook and KNIME nodes 2.7 released
See how to generate custom force fields in a fully automated manner using Flare™ - all torsions are set to be parameterized by default and the molecule is automatically fragmented around each torsion of interest without affecting the chemistry around the bond.
Clustering newly generated scaffolds in Spark enables you to group compounds based on chemotype. This allows patterns in the molecules to be easily identified, showing which chemistries best match the reference. We discuss technical and practical considerations for compound clustering.
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Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides, Victoria Jackson, Linda Jordan, Ryan N. Burgin, Oliver J. S. McGaw, Calum W. Muir, and Victor Ceban J. Agric. Food Chem., 2022, DOI: 10.1021/acs.jafc.2c03755.
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