[Dock-fans] de novo drug design

Peter Oledzki biopolak at yahoo.co.uk
Wed Jul 16 12:26:15 PDT 2008


Hi,

BioSolveIT -
http://www.biosolveit.de/software/libraries.html do de
novo software but this is also not free. Recore
provides scaffold replacement with pocket spheres and
pharmacophore constraints. 

Peter


--- "John J. Irwin" <jji at cgl.ucsf.edu> wrote:

> Hi DX
> 
> I don't know of any free de novo design tools. I do
> know about Allegrow 
> http://bostondenovo.com/ and Sprout
> http://www.simbiosys.ca/, but have 
> no idea about price.
> 
> For scaffold hopping, try ROCS/EON from OpenEye
> (http://eyesopen.com/) 
> which is a shape approach, and is free to accredited
> academics. OE also 
> have a tool for directly mutating one atom at a
> time, BROOD, but it may 
> be a challenge to test some of those suggestions
> experimentally.  Cactvs 
> is free to academics and incorporates fingerprint
> methods that can be 
> use to essentially scaffold hop (find similar
> molecules).  
> molinspiration.com is free to academics and has a
> tool to break up 
> molecules into fragments, which is a useful
> underlying technology for 
> scaffold hopping.
> 
> Of course, none of these programs works directly
> with DOCK - I 
> interpreted your "can be used along with" liberally.
> 
> John
> UCSF DOCK Team
> 
> 
> Dong Xu wrote:
> > Hi Dock fans,
> >
> > Are there are freely available de novo drug design
> tools that can be 
> > used along with Dock? I'm interested in tools that
> do core/scaffold 
> > hopping and pharmacophore.
> >
> > Thanks!
> >
> > -DX
> >
>
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> >
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> >
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