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.
ReCore proposed an elegant ring closure in a linear scaffold, not only retaining key pharmacophore features, but activity as well.
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 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.
ReCore requires a 3D fragment space to search in. The evaluation copy comes with a small sample space. We recommend you to download either:
|||All ReCore spaces need to be de-compressed in two steps. Please unzip the download, and check instructions in the readme.|
|||The CSD ReCore index requires a license from CCDC.|
|||The GDB17-based index was created with help and friendly permission from Prof. Jean-Louis Reymond. Note that any publication about it must refer to the original authors (cp. Readme in the package). Further note that this index contains virtual molecules made to provide food for thought. They are laden with fluorine atoms which you may want to eliminate in a post-processing!|