Blog - The Cambridge Crystallographic Data Centre (CCDC)

Welcome to CSDU

Ilaria Gimondi – Tue, 22 Jun 2021 12:32:00 GMT

We are thrilled to introduce you to our new collection of on-demand educational resources: CSDU or actually, to the first module of this collection. In this blog you will learn more about the CSDU idea, format (which includes a completion certificate), and the first module, Visualisation 101.

CSD in action: Using machine learning to predict the crystalline properties of molecular compounds without their crystal structures

Jeff Lengyel – Mon, 21 Jun 2021 20:18:00 GMT

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.

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.

CSD-Materials in action: Designing novel salts and cocrystals of the nonbiocidal pesticide pymetrozine (PMZ)

Seth Wiggin – Fri, 11 Jun 2021 21:37:00 GMT

Here we highlight a paper by researchers at Tianjin University using the Cambridge Structural Database (CSD) and CSD-Materials to identify coformers to prevent the hydrate conversion of the pesticide pymetrozine (PMZ). This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Getting the most from your academic CSD licence

Yinka Olatunji-Ojo – Mon, 07 Jun 2021 20:46:00 GMT

Are you the campus CSD-Enterprise licence owner? Do you want to know more about how the CSD academic licence works? Then this overview of academic licencing and tools is for you. I’m a user support scientist. In this short blog and accompanying video, I walk through how to activate and use your CSD licence and how to assist individual users with their activations. In the second half, I cover training and support opportunities – including tutorials available within the tools and those available online – to help you advance your institution's structural science.

Small molecules led the FDA's drug approvals in 2020

Ashley Moreno – Mon, 29 Mar 2021 17:49:00 GMT

Despite pandemic-related challenges, in 2020 the FDA’s Center for Drug Evaluation and Research (CDER) approved 53 new therapeutics, according to a recent "News & Analysis" article in Nature. That’s an increase over the 48 therapeutics approved in 2019, and it falls just behind 2018’s all-time record of 59. Small molecules make up 38 of 53, and they are expected to constitute many of the highest selling new therapeutics.

CSD in action: principles to limit dynamic disorder in molecular semiconductors

Ashley Moreno – Tue, 23 Mar 2021 16:44:00 GMT

Here we highlight a paper using the Cambridge Structural Database (CSD) and a novel approach to calculating dynamic disorder to identify the major characteristics of structures representing a low degree of dynamic disorder. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

CSD in action: analysis of the metastable polymorph of Loratadine

Suzanna Ward – Tue, 16 Feb 2021 12:49:00 GMT

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.

CSD in action: Novel factor VIIa inhibitors via fragment based screening

Abhik Mukhopadhyay – Tue, 16 Feb 2021 12:36:00 GMT

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.

CSD in action: data mining to find hydrate-anhydrate structure pairs

Ghazala Sadiq – Tue, 16 Feb 2021 12:21:00 GMT

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.

Blog CSD

Welcome to CSDU

CSD in action: Using machine learning to predict the crystalline properties of molecular compounds without their crystal structures

Getting the most from CSD-Materials

CSD-Materials in action: Designing novel salts and cocrystals of the nonbiocidal pesticide pymetrozine (PMZ)

Getting the most from your academic CSD licence

Small molecules led the FDA's drug approvals in 2020

CSD in action: principles to limit dynamic disorder in molecular semiconductors

CSD in action: analysis of the metastable polymorph of Loratadine

CSD in action: Novel factor VIIa inhibitors via fragment based screening

CSD in action: data mining to find hydrate-anhydrate structure pairs

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