Computational chemistry news 2022

Aug 18, 2022

Computational chemistry news from Cresset, including: custom force fields, molecular dynamics, molecular scaffolds, clustering algorithms in Spark, Cresset Discovery, small molecule design.

Posted by Cresset

Custom force fields for Molecular Dynamics

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. 

Spark clustered results tableIdentify trends and patterns in high-ranking molecular scaffolds using clustering algorithms in Spark™

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.

Cresset Discovery teamEngaging Cresset Discovery to advance your small molecule design project

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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