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preparation of in silico drug screening projects

The field of computational biology is all about modeling physiochemical entities. Structural biology is about how those entities look in 3D and behave. And we have a drug when we can change that behaviour in a way that we want it to be changed - and only that behaviour.

Some good part of the characterisation of promising drug-like compounds for their interaction with a larger protein can be done on computers. This package helps with getting collections of small ligands prepared to be fitted against a particular protein of known structure. That docking itself is then to be performed by autodock or autodock-vina.

Raccoon may not find the drug, but it may well find a lead to it. To have this package with Debian shall help smaller biochemistry labs and grants an opportunity for the general public to educate itself and/or actively join in to help the world .... just a bit.

Package version:1.0-1


raccoon for Debian

This package interlinks

 chemical ligand databases 
 protein structure databases

and the tools for ligand docking

 autodock, autodock-vina 
 their preparation environment MGLTools

so that a complete project can be performed that investigates many thousands
of ligands against a single or multiple structures, demanding compute times
of many years. 

 -- Ste


RACCOON(1)                                                RACCOON(1)

       raccoon - preparation of ligand screening projects


       raccoon takes a ligand library and the crystal structure of a
       protein, forms many small  jobs  to  investigate  the  energy
       gained  by  bringing the two together, and allows the submis‐
       sion of suc


raccoon (1.0-1) unstable; urgency=low

  * Initial release (Closes: #630977)

 -- Steffen Moeller <>  Sun, 19 Jun 2011 13:20:27 +0200


Upstream-Name: raccoon

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