The CCDC is happy to provide two indices for ReCore searches in BioSolveIT’s software LeadIT and 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.
CSD ReCore Index for LeadIT from BioSolveIT
The ReCore Index, based on the CSD, is a database of fragments for rescaffolding. It uses approximately 2.4 million fragments and observed combinations. ReCore is third party software from BioSolveIT which facilitates core replacement, fragment merging and fragment growing. ReCore forms a part of LeadIT.
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).
CSD ReCore Index for SeeSAR from BioSolveIT
This ReCore fragment index, based on the CSD, is an (indexed) database of millions of fragments for rescaffolding in SeeSAR’s Inspirator functionality. It uses the same database as the LeadIT index above.
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).