[Cdk-user] Fwd: [Bioclipse-users] Add Molecular Volume Descriptor

[Egon W. <ego...@gm...>]

Hi all,

does the CDK have a descriptor reflecting molecular volume? The below
email asks a bit more though...

Egon

---------- Forwarded message ----------
From: Rudy J. Richardson <rj...@um...>
Date: Sun, May 29, 2011 at 5:41 PM
Subject: [Bioclipse-users] Add Molecular Volume Descriptor
To: bio...@li...


To whom it may concern:

Perhaps I missed it in the list of molecular descriptors, but I did not
see Molecular Volume as a descriptor. It would seem that this would be a
good descriptor to have. It could be either the van der Waals volume of
the entire molecule in the case of a reversible ligand, or a partial van
der Waals volume of the molecule minus its leaving group for ligands that
bind covalently to enzymes. Marvin Sketch now includes a calculator plugin
for van der Waals volume under "Geometry", which would make this parameter
readily available. Thank you. --Rudy


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-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet (http://ki.se/imm)
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