IsoStar
Obtain Structural Insights from Hundreds of Thousands of Individual Data Sets
A knowledge-based library of intermolecular interactions, IsoStar enables you to get a more in-depth knowledge of your structure by understanding how crystal structures pack in the solid state. Physical properties are directly related to packing and intermolecular interactions.
IsoStar data is used by formulation chemists and crystallographers to determine which solid-state packing is most likely, helping with polymorph prediction and overall health check risk assessments.
Data from IsoStar is used in SuperStar for pharmacophore generation and prediction of intermolecular interactions; the Full Interaction Maps (FIMs) tool that predicts a molecule’s interaction preferences; and in Fragment Hotspots that identifies the location and quality of protein binding sites.
IsoStar provides thousands of interactive 3D scatterplots that show the probability of occurrence and spatial characteristics of interactions between pairs of chemical functional groups.
Benefits
Detailed scatterplots revealing structural insights
Each scatterplot in IsoStar has been pre-calculated by searching the CSD or PDB for nonbonded interactions between a pair of functional groups A and B. The A...B contacts are transformed so that the A groups are least-squared superimposed. The resulting scatterplot shows the experimentally observed distribution of B (the contact group) around A (the central group).
Knowledge-based data
Built on the Cambridge Structural Database (CSD) - real experimental and curated results that can be traced back to specific structures.
Wide array of groups available - highly specific targeting
Target specific questions about your structure - choose one specific chemical group.
Statistical results
View graphs of the data, understand where the result has come from.
Visual representation of interaction preferences
Easy to interpret and share to explain specific interactions.
Included in
Fields
Use Cases
Learn more
Explore our complete and up-to-date range of technical FAQs in our knowledgebase at the link above.