Blog - The Cambridge Crystallographic Data Centre (CCDC)

CSD Pipeline Pilot protocols – custom analysis without coding

Francis Atkinson – Wed, 29 Apr 2020 10:40:00 GMT

One of the major developments in the 2020.1 CSD Release is the addition of the CSD Pipeline Pilot component collection, which will allow you to build custom tools for analysing CSD structural data without writing code.

As well as allowing research to be done faster and more efficiently, this should remove barriers to entry and allow more people to create custom analyses.

Molecular Descriptors - key for machine learning in chemistry

Peter Wood – Wed, 29 Apr 2020 09:10:00 GMT

Machine learning is a fast growing area of active research within structural science and it is particularly effective in the crystallographic structural sciences due to the wealth of highly accurate structural data available. A key part of machine learning though is having effective molecular descriptors to represent complex chemical information about molecules and structures into easily machine-interpretable vectors of numbers to feed into machine learning algorithms.

New for 2020.1 release - aromatics analyser in Mercury

Ioana Sovago – Wed, 29 Apr 2020 08:19:00 GMT

We live in exciting times for Artificial Intelligence (AI) - with the rise of new and easy to implement Machine Learning (ML) algorithms. Many of us would sooner trust a GPS to take us from point A to point B than consult a map ourselves, and robots are already being used to perform medical procedures. But what do all of these advanced techniques and algorithms mean for us as scientists and how can we use them to advance science? Presumably, many would ask if AI approaches can help, or even replace scientific experiments?

Going virtual – the first CCDC UGM held online!

Carmen Nitsche – Mon, 27 Apr 2020 16:41:00 GMT

A few months ago, watching the news of COVID-19 spreading, we knew it would not be safe to hold our user group meeting at a hotel in Cambridge, MA as planned. Rather than cancelling, we moved this to become a virtual event which went ahead on the same date, 24^th April 2020.

Chemical Sketching Survey 2020 – the results are in

Francesca Stanzione – Thu, 23 Apr 2020 14:48:00 GMT

Our survey on chemical sketching tools ran in March and April 2020 - here we present some of the results.

How do I know my CSD software is up to date?

Peter Wood – Tue, 21 Apr 2020 12:32:00 GMT

The way that we use version numbers in our software applications is changing - and this should now be much simpler! This blog explains what's changed, and how you can make sure you have the most up to date version.

Top 200 Drugs in the CSD

Philip Andrews – Fri, 17 Apr 2020 16:21:00 GMT

In recent years, the Njarðarson research group at the University of Arizona have created posters of the top 200 drugs by sales for education, research purposes and scientific communication.¹ When the latest poster based on 2018 data became available for download on their website, I was interested in finding out how many of the top-selling drugs have crystal structures in the Cambridge Structural Database (CSD).²

CCDC Research on COVID-19 - 9th April update

Jason Cole – Thu, 09 Apr 2020 09:16:00 GMT

Since my last article almost 2 weeks ago progress has been made on several projects, so I wanted to provide a quick update.

March 2020 Data Release

Caroline Davies – Tue, 07 Apr 2020 14:09:00 GMT

We are delighted to announce that the first data update of 2020 is now available to users. In the March 2020 data update there are 23,006 new entries and 22,089 new unique structures. This brings the total of the Cambridge Structural Database (CSD) to 1,057,180 entries and 1,038,250 unique structures.

Blog April 2020

CSD Pipeline Pilot protocols – custom analysis without coding

Molecular Descriptors - key for machine learning in chemistry

New for 2020.1 release - aromatics analyser in Mercury

Going virtual – the first CCDC UGM held online!

Chemical Sketching Survey 2020 – the results are in

How do I know my CSD software is up to date?

Top 200 Drugs in the CSD

CCDC Research on COVID-19 - 9th April update

March 2020 Data Release

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