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Molecular Dynamics in Flare™: The Importance of Ionic Strength when Modeling Charged Ligands
Including a salt concentration to match the experimental conditions of your binding assay to your Molecular Dynamics (MD) or Free Energy Perturbation...
Molecular Dynamics in Flare™: Simulating membrane proteins and monitoring stability
Introduction Molecular Dynamics (MD) in Flare demonstrates how your molecular system evolves in time. It permits the exploration of the configurational...
Addressing the challenge of degrader linker design for targeted protein degradation with the new Spark™ ‘Linkers’ databases
What is the role of heterobifunctional molecules in targeted protein degradation? Heterobifunctional molecules, or degraders, are utilized...
The adaptability of pyFlare to access advanced data visualization and calculation functionalities
  PyFlare is an advanced and robust Python® environment, available within Cresset’s CADD workbench FlareTM, capable of supporting...
Improving properties of heterobifunctional degraders via single-point changes to linkers
What are heterobifunctional degrader molecules and how do they work? Heterobifunctional degraders utilized in Targeted Protein Degradation...
Aniline replacement in drug-like compounds
  Anilines, which are aromatic compounds containing an amino group, have found their way into numerous drug candidates due to their structural...
Are Free Energy Perturbation (FEP) methods suitable for your project?
  Free Energy Perturbation (FEP) methods are a fast-evolving area of drug discovery, and Cresset Discovery’s dedicated team of expert modelers...
Make the molecules that matter with accurate, efficient, and easy-to-run FEP calculations
  Computational chemistry is a dynamic field, characterized by an abundance of tools with new ones being added every year. Free Energy Perturbation...
Identifying and addressing variations in prediction precision within FEP using subgraph analysis
Free Energy Perturbation (FEP) calculations enable us to predict the change in the binding free energy of molecules that differ from each other...
Driving Optimization of Antibiotic Drug Design
Since its heyday in the 1950s, the discovery of new classes of antibiotics has decreased, dropping to zero in the 1990s and not recovering since...
Running multiple experiments in parallel for a more efficient CADD workflow
For any computational chemist, the ability to run several different calculations in parallel can significantly increase the efficiency of their...
Escaping fluorinated chemical space
Introduction At Cresset Discovery we endeavour to remain up to date with the changing development landscape, exploring new methods and techniques...
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