RE: QSAR - Looking for a computer program

Hi Yvonne,

I am sure by now you have a solution to your problem. But just to answer
some of your questions on Accord for Excel, once you have chemical
objected embedded in excel you can arrange them in any format you want.
Check out the image file attached with this email. And indeed you can use
catalyst to do the same thing.

Hope this helps.

Cheers

Amit

-------------------------------------------------------------
Amit Kulkarni, B.Pharm. Ph.D
Senior Scientist
Lead Identification and Optimization
Accelrys Division of Pharmacopeia Inc
---------------------------------------------------------------

yvonne.c.martin=abbott.com
11/18/2002 05:23 PM

 
        To: amit||accelrys.com
        cc:
        Subject: RE: QSAR - Looking for a computer program

Amit,

I see that I wasn't clear. I want a grid with 3 structures across and 4
down. As far as I can tell, Excel won't let me do this.

I might be able to do this in catalyst, by my unix box is down at the
moment.

Yvonne
----- Forwarded by Yvonne C Martin/LAKE/PPRD/ABBOTT on 11/18/02 04:22 PM
-----

amit__accelrys.com
Sent by: qsar_society-admin(-)accelrys.com
11/18/02 02:05 PM
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        cc: "'qsar_society{:}accelrys.com'"
<qsar_society-*-accelrys.com>, qsar_society-admin..accelrys.com
        Subject: RE: QSAR - Looking for a computer program

Hi Yvonne,

Accelrys has "Accord for Excel" that makes Excel chemically "SMART"
:-)... You can import structures into excel from various file formats
including .sdf. Attached with this email is a snapshot of the product.

Hope this helps.

Cheers

Amit

-------------------------------------------------------------
Amit Kulkarni, B.Pharm. Ph.D
Senior Scientist
Lead Identification and Optimization
Accelrys Division of Pharmacopeia Inc
---------------------------------------------------------------

"Agrafiotis, Dimitris" <Dimitris.Agrafiotis a 3dp.com>
Sent by: qsar_society-admin*accelrys.com
11/18/2002 02:24 PM
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       Subject: RE: QSAR - Looking for a computer program

Hi Yvonne,
 
We do this trivially with our tools, but they are not commercially
available. I would be more than happy to process your SDF file and export
your structures in an Excel file, if you only want to do this once
(or maybe twice :) and are not concerned about confidentiality.
 
Cheers,
 
---
Dimitris K. Agrafiotis, PhD | E-mail: agrafiotis]-[3dp.com
3-Dimensional Pharmaceuticals, Inc. | Tel: (610) 458-6045
665 Stockton Drive, Suite 104 | Fax: (610) 458-8249
Exton, PA 19341 | http://www.dimitris-agrafiotis.com
 
-----Original Message-----
From: yvonne.c.martin]![abbott.com [mailto:yvonne.c.martin(_)abbott.com]
Sent: Monday, November 18, 2002 11:14 AM
To: qsar_society]~[accelrys.com; Gasteiger]_[ccc.chemie.uni-erlangen.de
Subject: QSAR - Looking for a computer program

Hi all,

I have an sdf file with 2D coordinates. I want to make a print-out with 12
structures per page. I've tried the Daylight Prado program, but it doesn't
use the input coordinates and consequently makes some uninterpretable
pictures of macrolides. Is there a program that will do what I am looking
for?

Yvonne