- Working with InhibOx
InhibOx has spent several years developing a database platform and array of unique search and design technologies to advance ligand-based, fragment-based and structure-based design projects. Here is an overview of these technologies.
InhibOx has invested in establishing robust and secure processes for building, updating and filtering its Scopius database of commercially-available and easily synthesized compounds. The fully-curated Scopius database now consists of:
- Scopius-CSpace, an evolving database of 8.4 million unique commercially available compounds, from over 60 vendors, canonically standardized and updated on a continuous basis.
- Scopius-FSpace, a fragment database of validated substructures derived from Scopius-CSpace by a qualified set of fragmentation rules. Tailored versions using fragmentation rules based on your own synthetic chemistry can also be built.
- Scopius-VSpace – a filtered database of over 100 million readily synthesized molecules, all derived from well validated chemistries in combination with the drug-like molecules in Scopius-CSpace.
Click here to read about how InhibOx can create for you custom versions of the available chemical, fragment and virtual libraries in Scopius format, with full ultrafast searching capabilities.
The use of ligand-based methods (where the structure of an active compound is known) is an alternative to ligand-protein docking (where the conformation of the receptor is known). When compared to docking methods, shape-based methods are at least as useful at recovering alternative active molecules from a given set and rely much less on the calculation of the affinity of molecules to a receptor.
InhibOx has developed a suite of ligand searching technologies, allowing flexible search strategies based on combinations of shape, charge and other physical properties to be matched. These include blisteringly fast filtering methods and rigorous superpositional approaches. Find out more...
Ligand-protein docking methods attempt to identify optimal positions, orientations and conformations of a ligand or small molecule with respect to a given protein receptor or enzyme. InhibOx offers extensive expertise and a range of solutions in ligand-protein docking.
InhibOx offers extensive expertise and a range of solutions in such structure-based design approaches, through our proprietary technology and the systems of our partner companies.