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ReCore is a computer program for scaffold hopping and core replacement: You have a 3D structure of a ligand. ReCore can replace an unwanted part (defined by bond cuts) so that the new part respects the dangling bonds as good as possible. Additionally, user-defined "pharmacophore features" can be employed to direct the search.
A typical workflow is a two stage process, of which Stage A needs to be performed only once:
Stage A: Shredding of libraries and creation of an index for fast search
Stage B: Searching the fragment library using a query and the database exploiting the index.
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
ReCore is much better then similar types of software' Roberto Forlani, NiKem Research Srl, Italy.
"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."
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:
INSTALLATION
1. Unrar
2. Burn/mount
3. Install
4. Check /SPYRAL
Homepage: http://www.biosolveit.de/...ReCore

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