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Tutorial of CSDU module "Analysing intermolecular interactions 101 - Full Interaction Maps"



August 31, 2023

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  • In this video of the CSDU module “Analysing intermolecular interactions 101 - Full Interaction Maps”, we will explore in detail one of the tools from the CSD-Materials suite of the CSD Software: Full Interaction Maps (FIMs). FIMs uses intermolecular interaction data in the Cambridge Structural Database (CSD) to generate 3D maps of a molecule’s interaction preferences. Visualizing and analysing the preferences maps in CCDC’s Mercury software and comparing them with the intermolecular interactions actually observed in the packing of a crystal structure enables scientists to assess solid-form stability. In the first part of this Mercury tutorial, we will see how FIMs work, how they are built harnessing the wealth of data in the CSD, using another tool from the CSD Software, IsoStar, and which insights they can provide in assessing solid forms. In the second part, we will see a step-by-step tutorial demo on how to generate FIMs for a molecule in two simple steps using CCDC’s Mercury. In this video we will cover: - 00:06 Learning outcomes - 00:10 What you can do with FIMs and colour coding for hydrogen bond donors and hydrogen bond acceptors. - 02:01 How FIMs are built from the wealth of data in the CSD. - 05:48 Case study of an early development drug candidate where the hydrogen bonding network was analysed with FIMs. - 06:45 How do we create a Full Interaction Map in Mercury? - 08:17 Demo: tutorial on how to generate FIMs in CCDC's Mercury software, including a brief overview of visualizing hydrogen bonds. - 11:25 Tips and tricks for FIMs. This video forms part of a short course that introduces scientists – crystallographers, chemists and cheminformaticians, among others, to assessing solid-form stability and solid-form risk assessment using FIMs in Mercury, through videos, demonstrations, guided tutorials, and a test that can be completed at the end to earn a certificate. After watching this video, continue your CSDU module by completing the U Try and U Test parts on our website to earn a completion certificate: . On the website you will also find the slides with the steps from the demonstration in this video. Note: This module is designed for learners with some familiarity of Mercury. If you are not familiar with Mercury, try our CSDU module “Visualization 101 – Visualizing structural chemistry data with Mercury” here: . Follow us on social media: Instagram: @ccdc_cambridge Twitter: @ccdc_cambridge Facebook: Cambridge Crystallographic Data Centre (CCDC) (ccdc.cambridge)


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