ReCore

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

testimonials

• In my opinion, software of this sort belongs on the desktop of any chemist designing bioactive molecules.
  John van Drie in JACS 131 (2009) 1617
• ReCore works well! It has a user-friendly interface, and the constraints are easy to set up.
  GSK, China.
• The diversity of solutions from ReCore is much better than similar types of software.
  Roberto Forlani, NiKem Research Srl, Italy.

scientific background

• 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.
• A typical workflow is a two stage process, of which Stage A needs to be performed only once (click picture for further information).
• 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

application scenarios

"Sounds great, however, does it work?" – Works a treat, see for yourself, here are some examples:

• 
  HIV Reverse Transcriptase – Are results similar to known inhibitors?
  (click to enlarge and get more information)
  
  TRH (Thyrotropin Releasing Hormone) – How does ReCore deal with 3 cutting points ("exit vectors")?
  (click to enlarge and get more information)
  
  Adenosine Deaminase – Applying ReCore to the concept of fragment merging
  (click to enlarge and get more information)

We have seen similar results for other targets! For more application examples please see the original publication.

what's new?

ReCore is now part of LeadIT.

credits

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.

download

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.