From chemistry-request@www.ccl.net Sun Sep 6 14:25:25 1998 Received: from Lilly.com (inet.d48.lilly.com [40.33.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA19713 Sun, 6 Sep 1998 14:25:24 -0400 (EDT) Received: from LILLY.COM ([40.59.1.39]) by INET.D48.LILLY.COM (PMDF V5.1-10 #20835) with ESMTP id <01J1HKJJP8DS001G33@INET.D48.LILLY.COM> for chemistry@www.ccl.net; Sun, 6 Sep 1998 13:24:56 EST Received: from aammta1.d51.lilly.com by NEWMAN.D52.LILLY.COM (PMDF V5.1-10 #20835) with SMTP id <01J1HKJJ9QF00077FF@NEWMAN.D52.LILLY.COM> for chemistry@www.ccl.net; Sun, 06 Sep 1998 13:24:55 -0500 (EST) Received: by aammta1.d51.lilly.com(Lotus SMTP MTA Internal build v4.6.2 (651.2 6-10-1998)) id 05256677.006527A2 ; Sun, 06 Sep 1998 13:24:52 -0500 Date: Sun, 06 Sep 1998 13:24:45 -0500 From: David J Cummins Subject: CCL: seeking solubility data for model To: chemistry@www.ccl.net Message-id: <05256677.006525E0.00@aammta1.d51.lilly.com> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii Content-disposition: inline X-Lotus-FromDomain: LILLY 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 Cummins_DJ@lilly.com From chemistry-request@www.ccl.net Sun Sep 6 20:16:23 1998 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA20471 Sun, 6 Sep 1998 20:16:22 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id RAA20085 for ; Sun, 6 Sep 1998 17:16:21 -0700 (PDT) Date: Sun, 6 Sep 1998 17:16:21 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: spectral fitting program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Last week I asked about a program to fit IR spectra. Two respondents suggested a program called synspec from the CCL archives. This program appears to only generate a simulated spectrum, but it won't iteratively fit an experimental spectrum. What I need is a program that will perform what is sometimes called "spectral deconvolution". This facility is present in probably all NMR software, but unfortunately the makers of IR software charge extra for it. Surely there is a UNIX (or Windows) utility out there for decomposing an arbitrary spectrum into its component Lorentzian or Gaussian peaks? Best wishes to all, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From chemistry-request@www.ccl.net Sun Sep 6 20:21:40 1998 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA20633 Sun, 6 Sep 1998 20:21:39 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id RAA20639 for ; Sun, 6 Sep 1998 17:21:38 -0700 (PDT) Date: Sun, 6 Sep 1998 17:21:38 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: solvation models for H-bonded complexes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Are there any solvation models (PCM, SCIPCM, Langevin dipoles, et al.) that are known to give good results in obtaining aggregation energies (dimerization, trimerization, etc.) for hydrogen-bonded complexes? Best wishes, to all, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu