![]() This component visually plots a molecule’s interaction preferences in one click. ![]() Hydrogen Bond Statistics analysis is available in CSD-Materials, CSD-Discovery, and CSD-Enterprise (including full academic CSD licences). Our article here gives more details on the Hydrogen Bond Statistics tool. This tool is best for an initial assessment of the hydrogen bonding present in your structure. The outputs are given as a histogram, showing the geometry of your bond of interest vs relevant structures in the CSD as a whole, so you can see if your structure is unusual. It is a useful component of a risk assessment of the packing in the solid form. This component looks at the observed geometry of hydrogen bonds in a given structure and compares them to relevant, experimentally observed structures in the CSD. Hydrogen Bond Propensity analysis is available in CSD-Materials, CSD-Discovery, and CSD-Enterprise (including full academic CSD licences). Watch a 2-minute video preview of Hydrogen Bond Propensity below. Our article here gives more details about how hydrogen bond propensity works, and how to interpret the results. This tool was used in work published in Crystal Growth and Design which identified novel polymorphs of the anti-inflammatory drug Flunixin - read the case study here. This tool is best when you have a molecule capable of hydrogen bonding, in a crystal structure, and you want to know if there are other, more likely, networks available. The hydrogen bond propensity tool produces results in chart and table forms, so you can review and assess further. The results are all based on observed hydrogen bonds in the CSD, so they are based on real-life observed experimental results. It lets you assess possible alternative H-bond networks, and how likely they are to be observed. This component identifies possible hydrogen bond networks which could contribute to observed polymorphs. This means that the results are all informatics-based, or derived from real, experimentally-observed results, collated from the literature and direct data-sharing since 1965. In pharmaceuticals, this can mean the difference between an effective drug and one which is ineffective - the most famous case is that of Ritonavir, an HIV drug which had to be withdrawn from the market at great cost to patients and the manufacturer, because of an unexpected polymorph (Bauer et al, Pharm Res, 2001).ĬCDC software has been used to assess for such changes, for example in this work by Pfizer, with a range of in silico H-bond analysis tools.Īll the software features described here base their calculations on data from the CSD, the Cambridge Structural Database. The formation of H-bonds can make the difference between a polymorph which does or does not have the required properties. Here we explain the hydrogen bond assessment tools available, how they differ, and when they can be applied.Hydrogen bonding can impact solid-form structures in numerous ways. They drive a huge number of observed bulk properties, from alternative polymorphs to changes in stability, melting point, and more.ĬCDC software allows you to assess H-bonds in a number of ways, to deeply understand how these forces are impacting your structure of interest. CCDC > Blog > How to Analyse Hydrogen BondingHow to Analyse Hydrogen BondingBack To DiscoverWritten bySophie BryantPosted onNovember 29, 2022Hydrogen bonds (H-bonds) are the most important directional intermolecular interactions.
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