VSPACE

InhibOx has also invested a significant amount of time and effort in establishing a virtual library build process and schema internally referred to as VSPACE. This has been achieved using ChemAxon's toolkits, ChemAxon's Oracle cartridge and the PL/SQL and Java languages which extend the functionality of the Oracle 11g instance to make an easily accessible virtual chemical universe. Some examples of virtual libraries we have created are:

Example virtual libraries

Visual access to this database is achieved using the excellent Marvin applets which give the company a near instantaneous chemical search capability and is the source of clean, salt stripped and well standardized 2d molecule connectivity data for our internal projects and is thus updated continiously using available SDF files in order to make a real time view of the commercially available molecules from around the world.

VSPACE is an evolving database currently in excess of 10 million unique molecules that are created from commercially available fragment starting points in CSPACE, canonically standardised and updated on a continious basis and thus is expanding as new molecules become available. It is used in-house for Substructure searching and as the source of relevant conformer generation protocols used by our internal screening activities. If molecules of a certain class are not available in CSPACE then we can make make them available virtually in VSPACE.

DSPACE is a further logical expansion, where by molecules that contain stereochemistry in either CSPACE or VSPACE can be further mapped to explode all the diastereoisomer forms - this is at the more research end of our internal workflows.