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Gain insights into membrane protein complexes using Molecular Dynamics simulatio...

Jul 19th 2023
Running Molecular Dynamics (MD) calculations with membrane proteins is one of the new features recently introduced within Flare. Not only do membrane proteins play a key role in a cell’s b...
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Identifying novel inhibitors against tuberculosis

Nov 3rd 2022
Using the active site to generate new designs for InhA reductase inhibitors
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Sneak peek at Flare V6.1 for computational chemists and power users

Oct 3rd 2022
This sneak peek explores new features in the upcoming release of Flare™, our ligand-based and structure-based platform for drug design.
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Understanding the role of water in protein-ligand complexes and when to consider...

Jan 25th 2022
The role of water in drug discovery should never be ignored. Its importance in ligand binding is well accepted and has an essential role in protein-drug interactions. Its role has been well ...
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Flare™ V4 release: Smarter and faster FEP calculations, new and improved force...

May 29th 2020
Join us in a tour of key new features of Flare V4, the latest release of our structure-based design solution, which includes significant improvements to Free Energy Perturbation (FEP), new a...
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Spark databases: To update or not to update?

Sep 26th 2019
Reagent availability can vary depending on suppliers thus we update the twenty-two reagent databases derived from eMolecules building blocks on a monthly basis.
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