Scopius Databases

InhibOx has invested heavily in establishing robust and secure processes for building and updating Scopius: the world's largest high-quality database of commercially available and easily synthesized drug candidate compounds.

 

Scopius-CSpace

Scopius-CSpace is an evolving database of over 8.4 million unique commercially available compounds, from over 60 vendors, canonically standardized and updated on a continuous basis.  It is used in projects in which there is a requirement to be able to order test samples rapidly, often as a proof of concept.

Molecules in Scopius-CSpace are flagged as “drug-like” if they pass numerous physicochemical and structural filters.  Three-dimensional conformational models, along with shape, charge and other physico-chemical descriptors, are generated for the drug-like subset of over 6 million compounds. 

 

Scopius-VSpace

Molecules from Scopius-CSpace are combined with a thoroughly validated set of chemistries to create Scopius-VSpace, a virtual library of over 100 million compounds, by applying virtual chemical syntheses to relevant molecules. All entries are filtered to meet our drug-like criteria and are stored with synthesis path details, three-dimensional conformational models, along with shape, charge and other physico-chemical descriptors. Scopius-VSpace is frequently used in projects in which novel scaffolds are being sought, perhaps to circumvent constraining IP issues or to optimise particular properties.

 

Scopius-FSpace

Scopius-CSpace also is the source of Scopius F-SPACE, our fragment library, used in conjunction with the LOx 2.0 fragment-based design system. Drug-like entries in Scopius-CSpace are marked at possible fragmentation points to create a library of available fragments.

Compound record from Scopius database system.

The Scopius creation process includes a detailed conformational analysis, and Scopius now contains over 8 billion conformations. As well as conformational models, all Scopius entries are stored with a rich set of shape, charge and physic-chemical descriptors, such as lipophilicity. These are used in combination to enable complex searches to meet the particular constraints of any project.