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CSPACE is an evolving database of ~four and half 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.
InhibOx has invested a significant amount of time and effort in establishing a robust database construction process for the build and maintenance of CSPACE, built using ChemAxon's toolkits and Oracle cartridge and the PL/SQL and Java languages.
Molecules in CSPACE are flagged as “drug-like” (or not) through the application of numerous physicochemical and structural filters. Three-dimensional conformational models are generated for the drug-like subset, and these represent the default compounds used in the DrugFinder bronze 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.
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