Computational chemistry news August 2022
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.
Identify 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.
Engaging 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.
Citations
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.
See all publications citing Cresset solutions.
Upcoming events
- 21-25 August : ACS Fall, Chicago, USA
- 30-31 August : 1st Nordic Conference on Computational Chemistry, Gothenburg, Sweden
- 1-2 September : 5th Artificial Intelligence in Chemistry Symposium, Cambridge, UK
- 4-8 September : EFMC-ISMC, Nice, France
- 14 September : WEBINAR Optimize the Value of Your Research Investment: Outsourcing Molecule Design, Virtual
- 14 September : WEBINAR Pushing the boundaries of Science and Usability: Benefits of Flare V6 for Ligand-based and Structure-based Molecule Design, Virtual
- 19-23 September : CCPBioSim Training Week, Leeds, U26-30 September : 23rd European Symposium on QSAR, Heidelberg, Germany
- 28-30 September : Fragment-Based Drug Discovery Down Under, Melbourne, Australia
- 17 November : WEBINAR Streamlining CADD and med chem communications, Virtual
See all upcoming events.
