Re:QSAR - SAR database software

Dear Oliver et al.,

The ACD Web LIbrarian mentioned in Pablo's email below is a free on-line
service for searching through our DSSTox files, but is not a free
application by any means and is not available for users to enter their
own data. It is a commercial option with many desirable features for
users wishing to develop this capability in-house.

I refer you to our website page on CRD Applications for some other
options of commercial and developer tools options.

www.epa.gov/nheerl/dsstox/CRDApplications.html

There may be more out there, but these are the ones of which I am aware.
We did have a collaborator (ISSCentral) who was providing a freeware SDF
Viewer application, but it recently went off-line and I am pursuing
trying to make it available again. In addition, we have listed at the
bottom of the page some developer tool-kits available at little or no
cost to academic users, but these require some limited programming
expertise. These are the CACTVS system (used by the NCI Structure
Browser) and the ChemAxon Marvin and JChemBase systems. I encourage you
to check these out.

Best of luck,
Ann

******************************************************************************

Ann M Richard
Mail Drop B143-06
Environmental Carcinogenesis Division
National Health and Environmental Effects Research Laboratory
US Environmental Protection Agency
Research Triangle Park, NC 27711
tel: 919-541-3934
fax: 919-685-3263
email: richard.ann++epa.gov
******************************************************************************

                                                                                                                    
                      Pablo Duchowicz
                      <pabloducho(~)yahoo.co To: ohucke _ u.washington.edu, qsar_society---accelrys.com,
                      m.ar> jubert%a%telpin.com.ar, framfer .. isis.unlp.edu.ar
                      Sent by: cc:
                      qsar_society-admin##a Subject: Re:QSAR - SAR database software
                      ccelrys.com
                                                                                                                    
                                                                                                                    
                      07/15/2004 08:22 AM
                      Please respond to
                      qsar_society
                                                                                                                    
                                                                                                                    

Dear Oliver,
                Have you seen the following announcement from Ann
Richard?
Best regards,

Pablo R. Duchowicz

ACD Labs has recently posted links to our current DSSTox database
offerings, as well as posted ACD ChemFolder files augmented with IUPAC
names and ACD properties for open-access download at:
http://www.acdlabs.com/download/db/weblibdb.html

In addition, to introduce features of "Web Librarian", ACD's web-based
chemical relational database product, to the larger user community
(based on the ChemFolder application), they offer free,
structure-searchable on-line access to all of our DSSTox DBs at the
above website.

We thank them for their valuable contribution to the DSSTox effort. If
you visit and use the above site, please provide ACD Labs with feedback
on this public service.

Regards to all,
Ann Richard

****************************************************************************

**

Ann M Richard
Mail Drop B143-06
Environmental Carcinogenesis Division
National Health and Environmental Effects Research Laboratory
US Environmental Protection Agency
Research Triangle Park, NC 27711
tel: 919-541-3934
fax: 919-685-3263
email:
http://ar.f148.mail.yahoo.com/ym/Compose?To=richard.ann .. epa.gov&YY=70831&order=down&sort=date&pos=0&view=a&head=b

****************************************************************************

**

Alicia Jubert <jubert]=[telpin.com.ar> wrote:

 -----Original Message-----
 De: Oliver Hucke
 Para: qsar_society() accelrys.com
 Fecha: Miércoles 14 de Julio de 2004 11:36
 Asunto: QSAR - SAR database software

>NB: Unless you reset the To: line, your reply goes to the entire list
>---
>
>Dear all,
>
>we are looking for a (ideally free, of course) database software for
 the
>storage and working with SAR data. Ideally the program should be able
 to
>o store 3D structures of inhibitors
>o perform substructure searches
>o provide a web interface for online access (?)
>o do data analysis
>
>Any hints are highly appreciated.
>
>Thanks,
>
>Oliver
>--
>_______________________________________________________________
>
>Oliver Hucke, Dr.
> Health Sciences Building - K418C
>University of Washington 1959 NE Pacific St.
>Dept. of Biochemistry phone: (206) 685 7046
>Box 357742 fax : (206) 685 7002
>Seattle, WA 98195-7742 email: ohucke**u.washington.edu
>_______________________________________________________________
>
>_______________________________________________
>qsar_society mailing list
>qsar_society^^accelrys.com
>http://ftp2.accelrys.com/mailman/listinfo/qsar_society

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Received on 2004-07-15 - 14:53 GMT