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. hayden(-(at)-)chemcomp.com
William A. Hayden
Chemical Computing Group Inc.
514 393 1055
From: Steven Creve [SMTP:Steven.Creve(-(at)-)chem.kuleuven.ac.be]
Sent: January 5, 1999 7:22 AM
To: Computational Chemistry List
could anyone point me to software packages (both commercial and
non-commercial) for performing QSAR analysis.
Steven Creve steven.creve(-(at)-)chem.kuleuven.ac.be
3001-HEVERLEE tel: (32) (16) 32 73 93
BELGIUM fax: (32) (16) 32 79 92
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