The unique Affinity search and design technologies have been developied over many years to provide an advanced cheminformatics database platform and an array of ligand-based, fragment-based and structure-based design capabilities.

Scopius Database

 Affinity 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 12.8 million unique commercially available compounds, from over 200 vendors, canonically standardized and updated on a continuous basis. It is used in projects in which there is a requirement to be able to order test samples rapidly, often as a proof of concept.

    Molecules in Scopius-CSpace are flagged as “drug-like” if they pass numerous physicochemical and structural filters.  Almost 190 million unique three-dimensional conformational models, along with shape, charge and other physico-chemical descriptors, have been generated for the commercially-available drug-like subset of over 6.6 million compounds.

  • 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 virtual library of over 100 million compounds, by applying virtual chemical syntheses to relevant molecules. All entries are filtered to meet our drug-like criteria and are stored with synthesis path details, three-dimensional conformational models, along with shape, charge and other physico-chemical descriptors. Scopius-VSpace is frequently used in projects in which novel scaffolds are being sought, perhaps to circumvent constraining IP issues or to optimise particular properties.

Utilizing the technology that underlies Scopius, Affinity can create custom versions covering the proprietary or other chemical space that is most appropriate for your research projects.  As these databases are in Scopius format, they are searchable in real time to spead your lead identification and optimization efforts.  Click here to learn more...

Ligand-based Virtual Screening

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. 

Affinity 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.

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Ligand-Protein Docking

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.  Affinity offers extensive expertise and a range of solutions in ligand-protein docking.

Affinity 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.