The CCDC is happy to provide an index for ReCore searches in BioSolveIT’s drug discovery platform SeeSAR.
CSD-based fragments have given the highest quality results for rescaffolding according to the original authors (Maass et al., DOI: 10.1021/ci060094h). Respective fragment libraries (“indices") have been made available here for the benefit of CSD subscribers.
Molecular Core Replacement with SeeSAR from BioSolveIT
The ReCore Index, based on the CSD, is a database of fragments for rescaffolding. It uses approximately 50 million chemically diverse fragments and observed combinations. ReCore is a third party software from BioSolveIT which facilitates core replacement, fragment merging, scaffold hopping, and fragment growing. ReCore is also a core component of the drug discovery dashboard SeeSARand its Inspirator Mode.
ReCore has been developed by Patrick Maas in Matthias Rarey’s group at the ZBH, University of Hamburg, in collaboration with F. Hoffmann-La Roche AG (Basel, Switzerland).
For more details please see the original ReCore publication (DOI: 10.1021/ci060094h).
The CSD-based Index has given the highest quality results for rescaffolding according to the original authors and has been made available here for the benefit of CSD subscribers. For more details, please see the original publication (DOI: 10.1021/ci060094h).