Computational chemistry news from Cresset
Cresset publishes January 2018 newsletter
Spark V10.5 released
This new release of Spark, our scaffold hopping and bioisostere replacement tool, focuses on advanced workflows and improved database management. Giovanna Tedesco, Product Manager, details the highlights of this release and lists the many other new features and improvements.
If you’re not yet a Spark user, but are interested in advancing your research through R-group exploration, patent busting or scaffold hopping, please request a free evaluation.
Video tips and tricks
- What’s new in Spark V10.5
- View the highlights of this new release of Spark.
- Interacting with structures in Flare
- Learn how to interact with proteins, protein chains, water molecules and small molecule ligands in the Flare GUI.
- Tagging by cluster using Activity Miner
- Learn how to tag compounds in a Forge project by cluster membership, following a cluster analysis run with Activity Miner.
Citations and editorial
- Auxin molecular field maps define AUX1 selectivity: many auxin herbicides are not substrates, New Phytologist
- Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors, Molecular and Cellular Probes
- Accurate protein electrostatics add a new dimension to structure-based design, International Pharmaceutical Industry
Registration open for The Cresset User Group Meeting 2018
Register early to secure your space at The Cresset User Group Meeting. Confirmed speakers include: AbbVie Inc., USA; Cancer Therapeutics CRC, Australia; Novartis, Switzerland.
Computational solutions for drug discovery