May 2023 Newsletter
Explore some exciting new updates within Flare V7 and Torx 2.0 (upcoming) in the latest monthly update from Cresset.
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.
When you choose us as your CRO you access a team of skilled computational and medicinal chemists who do not seek to own IP from your project; all scientific materials relating to the work belongs to you. Request a confidential discussion.
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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