Blog February 2021

We are pleased to announce that the February 2021 data update of the Cambridge Structural Database (CSD) is now available! This data update is available to users of our CSD software portfolio bringing you 20,058 new structures (20,698 new entries) and increasing the total size of the CSD to over 1.1 million structures.

For this CSD Educators blog it is my pleasure to welcome Dr Samuel Tetteh from the University of Cape Coast, Ghana. Samuel holds a PhD in Chemistry from the University of Cape Coast and is now a teacher and researcher at the University. I first met Samuel at a workshop in Kumasi in Ghana in 2016 and it has been fantastic to see how Samuel has gone on to use the Cambridge Structural Database to provide a more visual and engaging way to teach structural chemistry to his students. Samuel also employs the CSD in his research involving the study of structural and bonding properties of transition metal complexes and has published a number of research papers in this area. In this blog Samuel will tell us more about his teaching experiences and how crystal structures have helped him revolutionalise how he teaches chemistry. Samuel has also presented at our Educators UGM in March 2021 and you can watch his presentation here.

Here we summarise a publication from our collaboration with Pfizer, which demonstrates the use of the healthcheck methodology to reduce risk and select the most stable form across three different APIs.

Here we summarise a recent paper in which CSD-CrossMiner was used to explore further alternate scaffolds of a synthesized library of drug-like compounds based on a little explored multicomponent reaction (MCR).

Here we spotlight a recent publication which shows how CSD data supported a team from Novartis and NanoMEGAS to analyse a metastable form of the antihistamine drug Loratadine. Part of our series highlighting examples of our data and software in use around the world.

Here we highlight one paper which used fragment based screening to identify new inhibitors with improved pharmacokinetic properties. Part of our series highlighting examples of CCDC tools in action by scientists around the world.

Here we highlight a paper which used virtual screening to identify drugs which could be repurposed to inhibit SARS-CoV-2 MPro (COVID-19). Part of our series highlighting examples of CCDC tools in action by scientists around the world.

Here we highlight a paper which employed SMILES to mine the Cambridge Structural Database to identify hydrate-anhydrate pairs. Part of our series highlighting examples of CCDC tools in action by scientists around the world.

Our collection of educational resources has been growing throughout 2020, welcoming new How to videos (on our YouTube and LabTube channels), new self-guided workshops and updates to our existing material. We also added a feedback survey for you to fill in at the end of each workshop to let us know how we are doing and how we can improve.

This month we include in our collections 2 new resources, both about Full Interaction Maps (FIMs, for short): an educational video and a self-guided workshop. With now 2 videos and 3 workshops on the topic, it seems the right time to write a blog about Full Interaction Maps and walking you through the available material: from learning about FIMs, to the first steps to use it, to exploiting its potential in your research.

For this year's #WomenInScience day we celebrate all the amazing women who have made great science happen with the CCDC over the past year.