CSPACE

InhibOx has invested a significant amount of time and effort in establishing a robust database build process and schema internally referred to as CSPACE. 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 chemical universe.

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.

Inhibox has worked closely with numerous ChemAxon developers and staff in order to implement the most efficient workflow possible using these toolkits and has very positive interactions with their developers to date whom have been very supportive.

CSPACE is an evolving database of ~four and half million unique commercially available compounds, from over 60 vendors, 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 for relevant conformer generation protocols used by our internal screening activities. The CSPACE database has been used successfully in many internal projects where by the molecules have been subsequently purchased and used in the relevant biological assay, yielding results that have correlated with expectation.

From CSPACE we can derive many other useful data resources all with a known starting point in reality. VSPACE is the logical virtual library expansion where by we can apply known literature synthetic transformations, to relevant functional groups in the CSPACE molecules in order to generate focused or exhaustive virtual libraries. An entirely separate environment is now built to service this requirement.

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 stereochemical forms.

In this way we aim to cover of much of the available chemical space as possible in terms of connectivity at least but of course CSPACE, VSPACE and DSPACE are all available for subsequent conformer generation and input into fast shape search, pharmacophore search or ligand docking studies.

InhibOx have worked closely with the MOLPORT project in helping them to achieve the goal of a chemical market place. Please download the document from the link below which explains the CSPACE environment to any interested parties. If you would like to access CSPACE or indeed ensure your molecules are included in CSPACE then please feel free to contact InhibOx.

Quick Reference: Overview of Inhibox corporate database system