Services

The user’s crystal structure and bound inhibitor will be used as queries for identifying compounds in a small drug-like subset of CSPACE (~300,000 compounds), using the workflow shown above. The top 100 hits (ranked using either the PLP scoring function or Tanimoto or Carbo similarity scores) will then be returned to the user.

The Bronze service will be conducted free of charge. Priority will be given to Cancer-related projects.

 

This is a two stage service that expands on the Bronze level. Firstly, the top 100 hits from the Bronze subset of drug-like molecules are returned to the user, who then selects several compounds for substructure searching of all of CSPACE (~4.6 million compounds). The results of the substructure search creates a larger set of drug-like molecules that is then screened against the target, and up to 1000 of these top-ranked compounds will be returned.  InhibOx can assist the user with query construction.

We can also perform pharmacophore searches on CSPACE using either the submitted ligand or user-defined parameters.

A fee of £5,000 will be charged for this service. Please contact InhibOx through the online submission form to set up a Silver service request.

 

In this case the arrangement will be customized for the individual partner with InhibOx providing a full virtual screening and computational chemistry service. We can setup a customized workflow using all the tools described in the software section.  Lead optimization is also offered at this level of service.