The Computerized (Q)SAR Application Toolbox demo is a flexible high performance user-friendly open source (LGPL) application, which is able to calculate stereoelectronic properties such as HOMO and LUMO energies for chemicals, identify planar conformations of conjugated systems, create / store / retrieve metabolites for chemicals, efficiently search large databases of chemicals for a set of 10 attributes (including range of distances between two atoms) and link to high quality databases like AQUIRE. User-defined molecular structures are also supported - they could be entered by SMILES, or by using the built-in 2D structure diagram editor. The application supports exact structure / substructure searching, as well as fingerprint based similar structure searching.
The included demo database encompasses a total of 213,587 substances from the following public sources:
- 8,545 substances from the AQUIRE dataset;
- 205,042 substances from the NCI dataset;
The overlap between the two datasets consists of 3728 substances.
The Toolbox demo application is suitable for a standalone PC. It has been designed with flexible capabilities for future extensions in mind (e.g. full Toolbox implementation at a future date).
RELEASE NOTES
Toolbox-v1.00 is the first public release of the application.
BUG REPORTS AND FEEDBACK
You should send any comments, inquiries, bug reports, feature requests and
other suggestions to Nina Jeliazkova
REDISTRIBUTION
The Toolbox demo is distributed under the GNU Lesser General Public License
(see LICENSE.txt). It is freely distributable.
CHANGE LOG
* Toolbox-v1.00 (build date 24 Apr 2006):
- first public release of the Toolbox demo application.
TO DO
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Developed (2006) by Ideaconsult Ltd., 4 Angel Kantchev St., 1000 Sofia, Bulgaria