Molecular Databases

InhibOx has invested in establishing robust and secure processes for building and updating its Scopius database of commercially available and easily synthesized compounds.

CSpace is an evolving database of six million unique commercially available compounds, from over 60 vendors, canonically standardized and updated on a continuous basis. It is used in-house for substructure searching and as the source for relevant conformer generation protocols used by our internal screening activities.

Molecules in CSpace are flagged as “drug-like” if they pass numerous physicochemical and structural filters.  Three-dimensional conformational models are generated for the drug-like subset, DLSpace, and these represent the default compounds used in the DrugFinder service. 

Where deemed appropriate for the needs of the project, the chemical space can be expanded into other chemistry (for example from the user, or virtual libraries) as part of Silver or Gold projects.

Molecules from CSpace are used to generate an in-house virtual library of easily synthesized compounds, VSpace, by applying virtual chemical syntheses to relevant molecules.