Blog - The Cambridge Crystallographic Data Centre (CCDC)

How to use SMARTS and SMILES in Mercury and the CSD Python API

Sophie Bryant – Mon, 06 Dec 2021 12:00:00 GMT

Here we look at how you can use SMARTS and SMILES in Mercury and the CSD Python API to perform substructure searches, and generate 3D molecules from strings to support your cheminformatics work - including some new functions added in the 2021.3 release.

Our approach to the FAIR Data Principles

Sophie Bryant – Tue, 28 Sep 2021 16:57:00 GMT

The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

Getting the most from CSD-Materials

Jeff Lengyel – Fri, 18 Jun 2021 20:20:00 GMT

I’m a Research and Applications Scientist on the Materials 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-Materials. In the first half of the video, I focus on the Cambridge Structural Database (CSD), highlighting its integrations with other databases and how to best use it for geometric analysis. In the second half of the video, I discuss applications of the CSD-Materials software, demonstrating how the different tools within the suite can help with pharmaceutical risk analysis.

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

Susan Reutzel-Edens – Thu, 17 Jun 2021 22:32:00 GMT

We recently hosted our 2021 Discovery Science Conference: High-performance data meets high-performance computing. Over the course of the two-day event, leading researchers discussed how drug discovery continues to evolve – with data-driven approaches answering more questions than ever about novel and improved active pharmaceutical ingredients (APIs). Here are some of our key takeaways.

Advancing Structural Science - predictions for the future from data leaders

Carmen Nitsche – Wed, 27 Jan 2021 11:19:00 GMT

The past year has pushed the importance and challenges of scientific discovery into the spotlight. What lessons can we learn, and what changes can scientific leaders make going forward? In a virtual "fireside chat" the leaders of the CCDC and the RCSB PDB explored this topic, and we share some key learnings from the discussion here.

Blog cheminformatics

How to use SMARTS and SMILES in Mercury and the CSD Python API

Our approach to the FAIR Data Principles

Getting the most from CSD-Materials

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

Advancing Structural Science - predictions for the future from data leaders

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