Structure databases examples

Spothre (Somerville, Massachusetts) is a powerful data-visualization tool that can accept data from a number of different data sources. Spothre has gained in popularity in high throughput screening areas and is capable of integrahng with chemical-structure databases. Examples of Spothre for visualization of experimental ADME, in silico, and chemical data have been reported [61]. 

Examples of structure databases are Beilstein, Gmehn, and CAS Registry. 

The Cambridge Structural Database contains many compounds treated in this chapter and only selected examples are mentioned here. 

Gilli and coworkers57 have recognized many other examples of the RAHB phenomenon from the Cambridge Structural Database, documenting the structural correlations that strongly support the hypothesis of the covalent nature of these H-bonds. The computational examples presented in this section are fully consistent with their RAHB model, and similar NBO/NRT patterns would be expected to characterize the many interesting classes of compounds that were considered by these workers, but are beyond the scope of the present work. 

Molecular databases and the associated data banks require the development of a conceptual structure for the information stored about the molecules, descriptive language representing the data, and methods for analysis enabling molecular modeling, similarity searches, classification, visualization, or other uses of the database.320 Currendy, the Protein Data Bank (PDB http 7www.rcsb.org/pdb/) is one of the best known examples of a molecular database. The PDB is a worldwide archive of three-dimensional structural data of biological macromolecules.321 The PDB is a common accentor to many structural databases.322 The success of... 

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