Blog - The Cambridge Crystallographic Data Centre (CCDC)

Why do aromatic interactions matter?

Ioana Sovago – Fri, 03 Sep 2021 16:27:00 GMT

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.

Unique challenges from polymorphs in the agricultural sciences – A discussion on polymorphic cellulose with United States Department of Agriculture (USDA) Research Scientist Emeritus, Dr Alfred D. French

Ashley Moreno – Mon, 02 Aug 2021 16:44:00 GMT

Molecules that have different molecular packing arrangements despite identical chemical composition are said to be polymorphic. The variety of possible forms, each an allomorph (or polymorph), presents opportunities and challenges in various fields – including the drug industry and agriculture and forestry. In this blog, we talk to United States Department of Agriculture (USDA) Research Scientist Emeritus¹ and the Editor-in-Chief of Cellulose, Dr Alfred D. French about his work with cellulose, which has multiple polymorphs (allomorphs).

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.

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

Ioana Sovago – Tue, 11 May 2021 16:29:00 GMT

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.

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

Ioana Sovago – Wed, 14 Apr 2021 15:41:00 GMT

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.

CSD-Materials in action - reducing risk in solid form selection of APIs

Elna Pidcock – Tue, 16 Feb 2021 13:51:00 GMT

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.

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.

Paper Spotlight; Structural Rugosity in Crystallisation

Jason Cole – Fri, 11 Sep 2020 14:00:00 GMT

The field of Crystal Structure Prediction (CSP) has grown dramatically over the last few decades, but today I want to highlight a recent paper which takes a new approach. The recent publication from Montis et al makes use of new informatics tools to assess surface roughness (rugosity) and proposes a relationship between this and ease of crystallisation.

Blog polymorph

Why do aromatic interactions matter?

Unique challenges from polymorphs in the agricultural sciences – A discussion on polymorphic cellulose with United States Department of Agriculture (USDA) Research Scientist Emeritus, Dr Alfred D. French

Getting the most from CSD-Materials

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

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

CSD-Materials in action - reducing risk in solid form selection of APIs

CSD in action: analysis of the metastable polymorph of Loratadine

Paper Spotlight; Structural Rugosity in Crystallisation

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