A valuable technique in discovering novel, active drug molecules, is to take an existing active molecule in a protein-bound conformation, and, retaining those portions of the molecule which make important interactions, swap the underlying scaffold. This replacement scaffold should lack conformational strain and should also orientate the binding fragments in their optimum arrangement. The resulting structure may have physical or toxicological properties that are different from the original structure, or may represent patent-free chemistry.

The program ReCore from BioSolveIT is designed to carry out this replacement. Best results have been obtained with an index of scaffolds derived from the Cambridge Structural Database (see the original publication for more details), the Recore Index. We are pleased to announce this index can now be downloaded from the CCDC website by current CSD subscribers.