Re: QSAR - Programs for Support Vector Machines?

Dear Ken,

Thanks for the good words! We do indeed have Kernel PLS, Kernel Ridge
Regression and Kernel-based Support Vector Regression techniques (among other)
implemented in a form useful for QSAR/QSPR applications.

Cheers,

Curt Breneman
RPI Chemistry

A new related method applied to hERG inhibition virtual screening and
bioinformatics analysis is also in the publication process for the Neural
Information Processing Systems conference (NIPS2004) (http://www.nips.cc/)

"Cheminformatics and Bioinformatics Applications via Boosted Latent Analysis
with Feature Selection"

Kristin P. Bennett(1), Michinari Momma(2), Curt Breneman(3)
(1) Mathematical Sciences Dept., (3) Chemistry Department
(2) Decision Sciences and Engineering Systems Dept
Rensselaer Polytechnic Institute
Troy, NY 12180
bennek!=!rpi.edu, mommam(!)alum.rpi.edu, brenec++rpi.edu

Ken.Mattes-#-astrazeneca.com wrote:

> Hi Jim,
> I know Curt Breneman at RPI has some kernel algorithms that work for
> QSAR, using SVM technology. Try contacting him.
>
> http://www.rpi.edu/dept/chem/faculty/breneman/breneman.html
> <http://www.rpi.edu/dept/chem/faculty/breneman/breneman.html>
>
>
> -- Ken
> =======================================
> Kenneth C. Mattes, Ph.D.
> AstraZeneca R&D Boston
> 35 Gatehouse Drive
> Waltham, MA 02451
> Phone: +1 781-839-4649
> Fax: +1 781-839-4580
> Email: ken.mattes.@.astrazeneca.com
>
> -----Original Message-----
> From: james.metz,,abbott.com [mailto:james.metz/./abbott.com]
> Sent: Friday, June 04, 2004 7:54 PM
> To: qsar_society{=}accelrys.com
> Cc: james.metz[A]abbott.com
> Subject: QSAR - Programs for Support Vector Machines?
>
> QSAR Society,
>
> Does anyone have a strong recommendations for free (or not free)
> programs which process and analyze
> cheminformatic data using support vector machines or so-called
> "kernel-based" learning algorithms?
>
> Regards,
> Jim Metz
>
> James T. Metz, Ph.D.
> Research Investigator Chemist
>
> GPRD R46Y AP10-2
> Abbott Laboratories
> 100 Abbott Park Road
> Abbott Park, IL 60064-6100
> U.S.A.
>
> Office (847) 936 - 0441
> FAX (847) 935 - 0548
>
> james.metz_+_abbott.com
>
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Received on 2004-06-07 - 11:50 GMT