Subject: intro to qspar

From: "Shobe, Dave" <[email-masked]>
Date: Mon, 20 Nov 2000 09:27:26 -0500

I would like to teach myself QSPAR (quantitative
structure/properties/activity relationships) and am looking for a "textbook"
appropriate for self-study. Does anyone have any recommendations?  Two
possibilities I've found are:

Molecular Descriptors in QSAR/QSPR including CD-ROM 
Mati Karelson (John Wiley & Sons, Feb. 2000) $195.00

Exploring QSAR (2 volumes)
Corwin Hansch and Albert Leo (Am. Chem. Soc., March 1995) $163.00

If anyone has seen these and can review them regarding:
(1) suitability as an introduction to the subject
(2) usefulness as a reference later
(3) value--these seem pricey even for scientific textbooks
it would be appreciated.

I am not employed in the pharmaceutical industry (nor am I planning to
unless things turn sour at my current job), but I would like to round out my
"chemoinformatics" knowledge, as my background includes computational
chemistry and information science.

--David Shobe

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From: Michael Brunsteiner <[email-masked]>
Date: Mon, 20 Nov 2000 16:43:29 +0000

dear all,

  i tried to repeat a job i had already (successfully) accomplished
with gaussian before, the ONLY difference being that this time the
input atomic coordinates were translated so that the center of mass
was at the origin. now i get the error-message: 

 Symmetry turned off by external request.
 Sphere: Did not find three 2-fold axes
 Error termination via Lnk1e in /home/uccadp0/g98/l202.exe.

... grateful for any help
thanks in advance

cheers
mic

===================================================
Debug is human, de-fix divine.

---------------------------------------------------
Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
mailto:[email-masked], 
http://www.ucl.ac.uk/~uccambr/
---------------------------------------------------

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From: Rick Venable <[email-masked]>
Date: Mon, 20 Nov 2000 11:48:47 -0500

Hansch & Leo are pioneers in the field; I haven't seen that book, but
I'd imagine it may be closer to what you're looking for.  The prices
seem typical for specialty science books (as opposed to more general
textbooks).  The book by Karelson seems to be less general; there's more
to QSAR than molecular descriptors.  Also, theres's a reasonable (but
somewhat dated) book by Yvonne Martin of Abbott Labs.

On Mon, 20 Nov 2000, Shobe, Dave wrote:
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