From owner-chemistry@ccl.net Mon Nov 26 00:27:00 2007 From: "nahren manuel meetnahren:-:yahoo.com" To: CCL Subject: CCL: statistical methods Message-Id: <-35717-071123173738-17857-j9VzQDQ0EKdLnWp51kBV4w(-)server.ccl.net> X-Original-From: nahren manuel Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1983519142-1195794581=:99676" Date: Thu, 22 Nov 2007 21:09:41 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: nahren manuel [meetnahren[]yahoo.com] --0-1983519142-1195794581=:99676 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Nurca, This is a general question. The Adv of MLR is , models can be interpreted. with neural network that is very unlikely. so it all depends what you want the QSAR to be. nahren "ilknurca41#gmail.com" wrote: Sent to CCL by: ilknurca41*o*gmail.com Hi everybody, What do you think about which is the most effective statistical method in drug design using QSAR?(Multiple Lineer Regression, Partial Least Square, Principle Component Analysis, Neural Networks, etc....) Thanks for attention. Kind regards... ilknurca41:-:gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See how. --0-1983519142-1195794581=:99676 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi Nurca,
This is a general question. The Adv of MLR is ,  models can be interpreted.
with neural network that is very unlikely.
so it all depends what you want the QSAR to be.
 
nahren

"ilknurca41#gmail.com" <owner-chemistry,,ccl.net> wrote:

Sent to CCL by: ilknurca41*o*gmail.com

Hi everybody,
What do you think about which is the most effective statistical
method in drug design using QSAR?(Multiple Lineer Regression,
Partial Least Square, Principle Component Analysis, Neural Networks,
etc....)

Thanks for attention. Kind regards...

ilknurca41:-:gmail.com


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Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See how. --0-1983519142-1195794581=:99676-- From owner-chemistry@ccl.net Mon Nov 26 12:27:01 2007 From: "Wendy A Warr wendy-.-warr.com" To: CCL Subject: CCL: CSA Trust Newsletter Message-Id: <-35719-071126120547-22452-sLwFJNyxHuUB6bFbuRLrqw-$-server.ccl.net> X-Original-From: "Wendy A Warr" Date: Mon, 26 Nov 2007 12:05:32 -0500 Sent to CCL by: "Wendy A Warr" [wendy/a\warr.com] The latest issue of the CSA Trust Newsletter is now online at http://www.csa-trust.org/news07/Issue16.pdf. It is full of useful cheminformatics items: news, meeting reports, calls for papers, awards and award announcements, people and places Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy++warr.com http://www.warr.com From owner-chemistry@ccl.net Mon Nov 26 15:42:00 2007 From: "Iain Wallace iain.m.wallace+/-gmail.com" To: CCL Subject: CCL:G: GAMESS question Message-Id: <-35720-071126130446-29590-UhJXj1FH2e9dgkpGShV3xA : server.ccl.net> X-Original-From: "Iain Wallace" Content-Type: multipart/alternative; boundary="----=_Part_532_6220340.1196097019866" Date: Mon, 26 Nov 2007 12:10:19 -0500 MIME-Version: 1.0 Sent to CCL by: "Iain Wallace" [iain.m.wallace,,gmail.com] ------=_Part_532_6220340.1196097019866 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, I was wondering if anyone knew how to do a two step calculation in GAMESS. I would like to optimise a geometry at AM1 level, and calculate a single point energy at a higher level using the optimized I know it is possible to do in Gaussian, using the --Link1-- command, but can not figure out how to do it in GAMESS. Any help is greatly appreciated :) thanks Iain ------=_Part_532_6220340.1196097019866 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi,

I was wondering if anyone knew how to do a two step calculation in GAMESS. I would like to optimise a geometry at AM1 level, and calculate a single point energy at a higher level using the optimized 
I know it is possible to do in Gaussian, using the --Link1-- command, but can not figure out how to do it in GAMESS.
Any help is greatly appreciated :)

thanks

Iain

 ------=_Part_532_6220340.1196097019866--