I’m a Research and Applications Scientist on the Discovery Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Discovery. The video highlights the available software in the Discovery suite and how it might fit into a drug development workflow. I also present real-world examples of a variety of research applications, including identifying dynamic disorder in semiconductors, advancing COVID-19 research and understanding ALR2 inhibitors for the treatment of diabetes complications.
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.
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.
How do you design a drug if you don't know the target protein structure? Ligand-based drug design is an approach used in the absence of 3D structures of drug targets. This enables early-stage discovery and lead optimisation even when the protein structure is unknown. One option involves pharmacophore modelling, and it can be used in lieu of a protein-structure-based pathway.