Subject: CCL: seeking solubility data for model

From: David J Cummins <[email-masked]>
Date: Sun, 06 Sep 1998 13:24:45 -0500

Hello,
     I need to build an aqueous solubility model.   The first step is to
construct a good training set.  I need for the model to be useful for a wide
variety of drug-like compounds, and thus my training set must be very
heterogeneous.  I've seen some data in a recent paper in JCICS vol 38 No. 3,
450-456,
and another in the same issue, pages 489-496.  I've also seen a training set
in an older
paper by G. Klopman.  These make a fine start for a training set but they are
mostly very
small molecules.  For my purposes I need some larger drugs and drug-like
molecules,
preferable SMILES and molar aqueous solubility.  Does anyone know where I
might find
such data, or have such data to share?
     I'll post summaries to the list.
     Thanks!
David J. Cummins
Eli Lilly & Company
[email-masked]