Technologies

Scopius

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

C-space is a database of 4.5 million commercially available compounds, canonically standardised and updated on a continuous basis.

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 compatibility with the physiochemical, toxicological and pharmacokinetic properties likely to be required for successful lead optimization and candidate selection. In many cases, the DL-space library represents an 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 customizable compound filtering methodology that could select a tailored subset of the available molecular space for further study. Examples of filters which could be included would be 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.

Novel computational discovery methods

The major focus of InhibOx’s method development team is the continuous improvement of methodologies so as to generate a “step-change” in prediction accuracy and speed. The research programme builds on very recent developments in mathematical physics with the objective of integrating them into a framework which can compute accurate properties of large scale molecular systems. To complement its in-house team, Inhibox is building a network of academic links with leading researchers in this field, including the Chemistry and Computer Science Departments of the University of Oxford. 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 and by developing these methods in-house it is also possible to rapidly adapt to emerging issues and new advances in the field.