Here we highlight a paper by John W. Liebeschuetz from Astex Pharmaceuticals that used Mogul to analyze the geometry of drug-like ligand models for high-resolution crystallographic protein-ligand complexes. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
The CCDC offers a selection of products and services free of charge for the benefit of the scientific community, which includes a free version of Mercury. While the free version supports several functionalities, many popular features are only available with a licence. Here we explain the differences between the free and paid licence versions of Mercury.
I’m a Research and Applications Scientist on the Materials Science team at CCDC, and I recently taught a session at the Rigaku School for Practical Crystallography, which ran from June 7–18, 2021. The school focused on practical applications of software, techniques and technologies for crystallography. This blog contains links to my recorded modules as well as a self-assessment quiz you can use to check what you’ve learned.
Here we highlight a paper by scientists at the Lawrence Livermore National Laboratory using the Cambridge Structural Database (CSD) to train models to predict the densities of molecules from chemical structure alone. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.