CSD ReCore Index

The CCDC is happy to provide an index for ReCore searches in BioSolveIT’s drug discovery platform SeeSAR.

 

Download CSD ReCore Index

 

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. It is also a core component of the drug discovery dashboard SeeSAR and its Inspirator Mode.

 

ReCore index image 1

 

 

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).

 

 

ReCore index image 2

 

For more details, please see the original ReCore publication: DOI: 10.1021/ci060094h.