Re: [Cdk-devel] 2D structure layout

[Rajarshi G. <rx...@ps...>]

On Tue, 2006-04-04 at 12:39 +0100, Noel O'Boyle wrote:
> I attended a very interesting talk on 2D structure layout by a MOE guy
> (A.M.Clark) in the last session of the ACS. Being one of the only
> remaining attendees (and the only Blue Obeliski) I took notes. However,
> I see that there is a summary of the info at
> http://www.chemcomp.com/journal/depictor.htm#References and in addition,
> he said that he is awaiting publication of a paper in JCIM.
> 
> Nice work though. Closed source, of course.
> 
> An additional nice feature was the ability to retain the layout of a
> core template. This allowed alignment of common substructures of
> molecules, e.g. analogues. Also, it was possible to place dummy atoms
> around a molecule corresponding to the correct position (or almost,
> since it's only 2D) of protein-ligand interaction sites. By aligning
> (somehow?) to those positions, it gave a good 2D picture of a molecule
> in an active site.

Yes, it's an elegant algorithm. I wonder how similar it is to the one
described by Fricker et al ( J. Chem. Inf. Comput. Sci.; 2004; 44(3);
1065-1078 [ http://dx.doi.org/10.1021/ci049958u ] since it's also a
constraint based approach.

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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