Software and discovery services news for computational, medicinal and synthetic chemists
We are delighted to announce the release of Flare V3 which enables computational and medicinal chemists to access new scientific capabilities which will extend the range of structure-based design methods available to them. Giovanna Tedesco reveals the most significant new features of this major release, including the robust, fully validated and accessible FEP calculations.
The increasing availability of protein crystal structures continues to have a huge effect on drug discovery, improving the ability to recognize key protein ligand interactions. The ability to generate bespoke crystallographic data on a project can highlight additional chemistry opportunities that can propel a project forward in new directions. However, like all data, the information must be processed and analyzed to ensure the reliability of the structure and that the maximum information is obtained. This process is covered by the general method of protein preparation, as described by Andy Smith.
Cresset and LCC announce collaboration to design novel compound libraries with the maximum pharmacological diversity within the smallest library size.