Technologies

Scopius

An important component of InhibOx's infrastructure for drug design is it's database of molecular structures. This database system (Scopius) is based around Oracle and is comprises of distinct components.

C-space is a database of three million commercially available compounds, canonically standardised and updated on a continious basis. It is also possible to include collaborator's proprietary compounds as input to Inhibox virtual screening technology, if desired. When using these sources of compounds as input, a major advantage is that access to material for testing is efficient in both time and cost.

For highly focused drug design studies a drug like subset (DL-space) of the C-SPACE compounds is available. This set has been derived from the application of stringent filters to maximise compatability with the physiochemical, toxicological and pharmokinetic properties likely to be required for successful lead optimization and candidate selection. In many cases, the DL-space library represents and excellent starting point for computational studies. However, for a specific project the requirements for, or constraints on, compound selection may vary from those used in generating the DL-space library. InhibOx has therefore developed a customizeable compound filtering methodology that could select a tailored subset of the available molecular spaces for further study. Examples of filters which could be included would be ones to exclude structural types known not to be appropriate for the particular area of application, despite being drug like, or compounds of no interest because they are in existing patent space. Virtual libraries (V-space) provide another potentially useful source of molecules for computer-aided design studies. Targeted virtual libraries, tailored to the specific needs of the project , can be constructed. Larger scale libraries are also available, although these are most probably useful in the context of a large scale screening project such as the Cancer Screensaver.

Novel computational discovery methods

InhibOx has a highly focused and productive in-house group of software developers generating a suite of proprietary and modelling and computer-aided molecular design tools. Because Inhibox scientists also have broad and deep experience in drug discovery in an industrial setting, these tools are tailored to addressing real-world needs. By developing these methods in-house it is also possible to rapidly adapt to emerging issues and new advances in the field. Inhibox also has a research activity focused on making a fundamental breakthrough in modelling the structure and function of large scale molecular systems. This project aims to integrate very recent developments in mathematical physics into a framework which can compute accurate properties of large scale molecular systems. In addition to its in house efforts, Inhibox is building a network of academic links with leading researchers in this field. InhibOx has a long standing relationship with the University of Oxford, which is highly supportive of its methods research. In addition to the close links with the Chemistry department, InhibOx funds research within the Computer Science Department.