So, is it true? In the words of Porky Pig, is it ‘That’s all folks’ for protein crystallography? Is it, in this, the 50th year of the Protein Data Bank (PDB), time to turn off the wwPDB lights? Have the computational modellers got our backs now?
More advanced settings are now available when docking with GOLD programmatically through the API. Here’s what has changed in the 2021.1 release.
It is now possible to generate a 3D structure from a SMILES string in the CSD Python API. Here we’ll explain how it works.
Our 2021.1 release allows high throughput docking with GOLD to be run with HPC clusters, giving you flexibility to perform virtual screens with cloud or cluster compute power.
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.
What do you do when you don’t know how to install the latest updates of the CSD? Or your software is not ‘responding’? Here we’ll cover the different ways to get help and advice.
Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.