Subject: RE: QSAR

From: Bill Hayden <[email-masked]>
Date: Tue, 5 Jan 1999 10:34:18 -0500

Dear Dr. Creve,

I noticed you posting on CCL looking for QSAR software.

We have a commercial software package, MOE - the Molecular Operating Environment, that contains QSAR applications and an embedded programming language that allows you to quickly add your own descriptors.  Below is a brief summary of MOE.

MOE - The Molecular Operating Environment

 Chemical Computing Group Inc. has created a very unique tool for Drug Discovery researchers. MOE's uniqueness is due to SVL - Scientific Vector Language which lays at the heart of the package.  SVL is a next generation high-performance data-parallel language.  Due to the incorporation of SVL, MOE can be used in any combination of 3 ways:

 1. Out-of-the-box:  MOE contains a robust set of built-in applications in the areas of High Throughput Screening Data Analysis, Combinatorial Chemistry Library Design, Protein & Homology Modeling, and QSAR as well as traditional modeling and simulation.  

2. Customizable functionality:  As most of MOE's built-in functionality is coded in SVL and you receive the actual source code for most of the built-in applications , you are able to fully customize MOE ranging from additions to the Graphical User Interface to changes in the specifics of the algorithms.

3. Prototyping:  The package includes SVL therefore the user is able to quickly prototype ideas and scientific journal papers at a speed and in a manner not currently available anywhere.

In addition, due to SVL, Chemical Computing Group is able to quickly turnout upgrades and new applications to ensure that you have a software package that keeps pace with advances in science.  

SVL also allows MOE to be a true platform independent package that currently runs native on Sun, SGI, Windows NT, Windows 95, and DEC Alpha NT.  Future plans include porting to the parallel platform.  

This marriage of unique architecture and platform independence makes MOE the ideal corporate deployment vehicle.  One that can change and grow as your science changes and grows.

To sum up, when purchasing MOE users receive:
* All the built-in applications (please see our web page for further details)
* Source code for most of the applications.  This allows you to change both the way the app looks (GUI) and the way it works (algorithms)
* The embedded programming language, SVL, allowing you to create your own applications from ideas or scientific papers
* The executables for all the platform we support

The license is a floating one whereby you sit the license tokens on a server on the network and check the tokens out as needed on the machine of your choice.

I invite you to visit our web site at:  http://www.chemcomp.com for more information.  Please contact me should you have further questions.  [email-masked]

Thanks,
Bill

William A. Hayden
Vice President
Chemical Computing Group Inc.
http://www.chemcomp.com
[email-masked]
514 393 1055

-----Original Message-----
From:	Steven Creve [SMTP:[email-masked]]
Sent:	January 5, 1999 7:22 AM
To:	Computational Chemistry List
Subject:	CCL:QSAR

Hi,

could anyone point me to software packages (both commercial and
non-commercial) for performing QSAR analysis.

thank you.

steven

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Steven Creve                       [email-masked]
Labo Quantumchemie
Celestijnenlaan 200F
3001-HEVERLEE                      tel: (32) (16) 32 73 93
BELGIUM                            fax: (32) (16) 32 79 92

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