Computational chemistry news from Cresset, November 2019

Software and discovery services news for computational, medicinal and synthetic chemists

Flare V3 release features fully validated and accessible FEP calculations and new workflows

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.

You have a crystal structure, but what do you do with it and how do you use it?

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 Liverpool ChiroChem announce collaboration to curate cost effective, novel and highly diverse compound libraries

Cresset and LCC announce collaboration to design novel compound libraries with the maximum pharmacological diversity within the smallest library size.

Hands-on software workshops - register to secure your place

December 10th, Using machine learning and other methods to build predictive QSAR models
January 14th, Exploring accessible R-groups using electrostatics and shape