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3D Scaffold Hopping. Guaranteed.
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| advantages of using ReCore |
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Replace central elements in known bioactive molecules |
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Generate new scaffolds in 3D in the blink of an eye |
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Impose pharmacophore constraints interactively |
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Custom design your own fragment database for scaffold replacement |
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| scientific background |
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ReCore replaces a given core: Given a pre-defined central unit of a molecule (the core), fragments are searched in a 3D database for the best possible replacement – whilst keeping all connected residues, i.e., the rest of the query compound in place. Additionally, user-defined "pharmacophore" constraints can be employed to restrict solutions. |
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 A typical workflow is a two stage process, of which Stage A needs to be performed only once (click picture for further information). |
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For more details please see the original publication:
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
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| application scenarios |
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"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.
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| what's new? |
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The New ReCore GUI is in Test Stage
GUI tutorial movies (Interactive!):
1. A quick tutorial
introduction |
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2. More elaborate
examples |
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3. A fragment merging
exercise |
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| credits |
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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.
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| complementary software |
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A free, simplistic graphical user interface can be used to interactively define queries, trigger the computation, and display the results in 3D.
Furthermore, an integrated 2D-depictor can be used for interactive inspection of applying shredding rules for the fragment library generation and to display of the results.
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| status & availability |
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Currently ReCore is available for Linux x86 and Windows 32bit.
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.
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| contact |
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If you need more information or you require help or support using ReCore, please pose your question in the support center. Alternatively, send us your message or suggestions to ReCore@BioSolveIT.de.
Your feedback is very valuable and enables us to further develop and improve our software!
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