August 2020 newsletter
Scientific validation of FEP projects in Flare™ Stuart Firth-Clark explores the scientific prerequisites for a successful FEP project in the ...
We are delighted to announce the launch of Torx, a new platform for small molecule discovery chemistry. In this release we introduce Torx Design and Torx Make to enable medicinal and synthetic chemists to create innovative new designs, share and review them with colleagues, and track them through synthesis in your own or partner labs.
New molecule design incorporating 3D, chemical property and nearest neighbor information (left, Torx Design) is connected to hypothesis tracking that enables project teams to track and manage synthetic chemistry efforts (right, Torx Make).
With Flare™ V4 soon to be released, Giovanna Tedesco, Head of Products, presents a quick look at what's new in this version of our structure-based design platform, in particular faster FEP calculations and new and improved force fields for FEP and molecular dynamics.
In the correct context, molecular dynamics calculations can provide valuable information for project development, saving time and money. Molecular dynamics can be useful for assessing the energetic stability of proteins and identifying available conformations and, therefore, analyzing available binding pockets. However, the calculations are computationally expensive and require careful analysis to avoid misleading results. In order to get the most insight from molecular dynamics it’s important to have background understanding of the system of interest and of protein movements in general. Andy Smith discusses how to understand protein conformations with molecular dynamics.
Learn how to use Flare™ to visualize ligand-protein interactions; design new molecules in the context of the active site; easily dock new molecule designs to a protein active site; and assess the electrostatic complementarity between ligands and protein. Register.
Martin Slater, Director of Discovery Services, Cresset Discovery Services, will present 'Make the Molecules that Matter'. Register.
Stuart Firth-Clark, Senior Application Scientist, will present 'Combining Ligand and Structure-based Approaches to Improve Molecule Design Using Cresset Desktop Solutions'. Register.
Cresset scientists will present our latest science and showcase upcoming solutions to help your chemists design the best molecules as efficiently as possible. Whether you are new to Cresset, have been with us from the beginning, or are just intrigued to find out more about the solutions we offer, we hope you can join us. Read abstracts and register.