• CSD in Action: Achieving the largest possible mobility of organic semiconductors

    Here we highlight a paper by researchers at the University of Liverpool and Università di Siena who used the Cambridge Structural Database (CSD) to identify a set of promising compounds for use in semiconductors and a new tool for discovering materials with electronic properties. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

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  • Why do aromatic interactions matter?

    In our 2020.1 CSD Release, we launched the Aromatics Analyser – our first feature in Mercury based on a Neural Network that leverages deep learning. The tool allows you to quantitatively assess aromatic ring interactions and their likely contribution to the stability of a crystal structure. In this blog, let’s explore why it’s so important to understand aromatic interactions using ibuprofen and benzoic acids as examples.

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  • Using the Hydrogen Bond Propensity (HBP) tool to identify polymorphs

    The existence of various molecular arrangements that occur in the solid-state is called polymorphism. Identifying polymorphs is important for risk management purposes and exploring the polymorphic landscape to identify the most stable forms is an important step during early-stage drug development. As part of our Tools in Action blog series highlighting the use of CCDC tools by scientists around the world, we recently showed how a research team used the Cambridge Structural Database (CSD) and the Hydrogen Bond Propensity (HBP) tool to characterize two polymorphs of an anti-inflammatory drug and predict the existence of additional forms. Here we present more information about how the HBP tool works to see if you can use it to assess polymorphs.

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  • CSD-Materials in action: identifying polymorphism in the anti-inflammatory drug Flunixin

    Here we highlight a paper by authors at Universidad de los Andes, Universidad Industrial de Santander and Universidad Santo Tomás using the Cambridge Structural Database (CSD) and the Hydrogen Bond Propensity (HBP) tool to characterize two polymorphs of an anti-inflammatory drug and predict the existence of additional forms. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

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  • How to generate videos of molecules from Mercury

    The way we communicate science can have a significant impact on the way will be received, and ultimately how it will contribute to advancing knowledge. Videos can often better illustrate the message we want to send across when dealing with molecular structures - and it's simple to make them.

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  • Aromatics analyser: your questions answered

    The Aromatics Analyser is a new feature available in Mercury as part of the CSD-Materials and CSD-Enterprise suites. It was launched with our last release 2020.1 in April. Our users have been asking questions during our virtual events, as the What’s Up customer webinar, and we decided to share with you some of the most common questions.

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  • How to use the Aromatics Analyser

    The Aromatics Analyser feature was released in our 2020.1 update, as part of the CSD-Materials suite. This short video shows you how to use this feature, and how to interpret the results.

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  • New for 2020.1 release - aromatics analyser in Mercury

    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?

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  • H-bond Coordination Quick-View

    Quick and easy hydrogen-bond likelihood analysis

    We are excited to announce that we will be launching H-bond Coordination Quick-View in Mercury as part of our upcoming 2020.0 release in December!  This latest development will enable quick and easy hydrogen-bond likelihood analysis using coordination numbers for the observed structure. 

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