advantages of using ReCore
- Replace central elements in known bioactive molecules
- Generate new scaffolds in 3D in the blink of an eye
- Impose pharmacophore constraints interactively
- Custom design your own fragment database for scaffold replacement
3D Scaffold Hopping. Guaranteed.
In my opinion, software of this sort belongs on the desktop of any chemist designing bioactive molecules.
ReCore works well! It has a user-friendly interface, and the constraints are easy to set up.
The diversity of solutions from ReCore is much better than similar types of software.
Maass, P.; Schulz-Gasch, T.; Stahl, M.; Rarey, M; ReCore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations. J. Chem. Inf. Model. 2007
"Sounds great, however, does it work?" – Works a treat, see for yourself, here are some examples:
We have seen similar results for other targets! For more application examples please see the original publication.
ReCore is now part of LeadIT.
ReCore has been developed by Patrick Maass in Matthias Rarey's group at the ZBH, University of Hamburg, in collaboration with F. Hoffmann-La Roche AG (Basel, Switzerland).
The graphics were made available by courtesy of Martin Stahl and Tanja Schulz-Gasch at F. Hoffmann-La Roche.
Please note that ReCore requires a 3D fragment space to search in. The evaluation copy comes with a sample space.
You can certainly only find scaffolds which are in the search space.
Therefore, we recommend you create your own in-house space based on 3D ligand datasets such as the CSD.
ReCore is now part of LeadIT (follow this link for the download). The stand alone version is no longer supported.