Subject: variable selection

From: "pelagatti" <[email-masked]>
Date: Thu, 14 Jan 1999 12:50:19 +0100

Hi all,
I'm working on QSAR in order to predict various target toxicities using
molecular descriptors (quantum chemicals, topologicals and others). The
main problem I  found was the selection of a good subset of variables for
regression methods (in particular for the maximization of the prediction
capability of the model).
I know the application of GA, matched with regression algorithms (such as
PLS or PCR).
Is there any commercial (or free it would be better) software able to
perform a GA optimization of the R2 crossvalidated of a regression model ?

Thank you in advance
Good bye

---

From: Ganesh Ethiraj <[email-masked]>
Date: Thu, 14 Jan 1999 08:39:38 -0500 (EST)

Hi Pelagatti,
    Here at UNC- Chapel Hill we have programs which combine GA with PLS.
But these are not user friendly programs. SO if you can send us the data
in form of molucule name and the its set of descriptors for all molecule
with the activity values or toxicity values then we would be in  a
position to do the calculation for you and send back the data.
With Regards
Ganesh (for Prof. Alexander Tropsha)

On Thu, 14 Jan 1999, pelagatti wrote:

> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: [email-masked]
> -- Original Sender From: Address: [email-masked]
> [email-masked]: Everybody | [email-masked]: Coordinator
> [email-masked]: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
> Anon. ftp: www.ccl.net   | [email-masked] -- archive search
>              Web: http://www.ccl.net/chemistry.html 
> 
>