What’s New

 

Polymorphism risk assessment

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A new Solid Form Informatics tool is available as part of the CSD Solid Form module (previously known as the Materials module of Mercury). It enables knowledge-based polymorphism assessment based on a statistical analysis of hydrogen bonding patterns. Probabilities for hydrogen bond pairings to form in the target system are calculated from a statistical model built from relevant structures in the CSD. The model encapsulates information regarding the environment of the functional groups, which ensures the prediction is specific to the target molecule. Combining probabilities of hydrogen bond formation with a statistical model that captures information regarding how often a functional group participates allows the generation of chemically sensible alternative structures. The view of the solid state landscape of an active ingredient afforded through the combination of propensity and participation addresses questions such as how likely polymorphism is and whether there is the possibility of a more stable form.

 

Integrated data analysis tools

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Sophisticated data analysis tools are now available within Mercury in order to provide statistical, charting and plotting options alongside three-dimensional structural visualization and analysis. This integration enables powerful visualisation and analysis of ConQuest substructure searches where geometric parameters (e.g. bond lengths, angles, torsions etc) have been defined in the query. This functionality replaces that previously provided in Vista. In addition, the new software includes a range of advanced features focused towards structural analysis including principal component analysis, cone-angle correction in hydrogen-bond analyses and the ability to deal with topological symmetry within molecular search fragments.

 

Structure solution from powder diffraction data

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The 2012 CSDS release includes DASH at no additional cost for academic subscribers. DASH is a popular and versatile package for solving crystal structures from powder diffraction data and has been used successfully to solve a diverse range of structures including pharmaceutical compounds, salts, solvates, semiconductors and explosives. DASH is also routinely applied to the solution of both organometallic and inorganic crystal structures. The inclusion of DASH as part of the CSDS provides additional benefits including direct links with Mogul for the automatic assessment and use of torsional restraints during structure solution, and the ability to view and compare solutions using the Mercury visualiser.

 

Over half a million unique compounds

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The 2012 release of the Cambridge Structural Database (CSD v5.33) contains 527,005 unique compounds (refcode families) and a total of 577,833 individual structures including many important polymorphic systems. Throughout 2012 regular data updates will provide access to the latest archived structures. In addition,WebCSD users will gain early access to newly published structures. Flagged as ‘structure pending’ such entries are added to WebCSD on a continual basis as they are published or deposited as Private Communications and evolve into full CSD entries following scientific processing.