Last Modified: June 25, 2008 9:42 . [Hits since Jan 2007: ]

 

 QSAR-BENCH v2

 QSAR-BENCH v1

 Release history

 Documentation

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 License

 Report bugs to: dmitry.konovalov@jcu.edu.au

 

 

 

 

 

The QSAR-BENCH program

QSAR-BENCH software is licensed under the GPL license [local copy .txt] for academic, not-for-profit use or for use within other Open Source software: "This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details."

News
Jun 2008: Added robust MLR for a submitted paper.
May 2008
:
View up to 1000 rows. Added "readme.txt" in the data set directories. Expanded manual. Many thanks to Sasha Buzko for feedback.

Run the following versions on-line via Java* Web Start by clicking on the "run" links. Your computer should have java 1.5 or higher to run this program, Download latest Java.

Run the latest build of version 2 Please cite: Konovalov DA, Sim N, Deconinck E, Vander Heyden Y, Coomans D. Statistical Confidence for Variable Selection in QSAR models via Monte Carlo Cross-Validation. J. Chem. Inf. Model. 48, 370-383. [data sets]
Run archived builds: v2_080625, v2_071129 .

Run version 1 Please cite: Konovalov DA, Coomans D, Deconinck E, Vander Heyden Y (2007) Benchmarking of QSAR models for Blood-Brain Barrier Permeation. J. Chem. Inf. Model. 47, 1648-1656. [50 e-reprints] [data sets]

 

[not for general use] run current development/test version.

This project is powered by: IntelliJ

School of Mathematics, Physics & Information Technology, James Cook University, Townsville, Queensland, 4811, Australia
*Java is a trademark or registered trademark of Sun Microsystems, Inc. in the United States and other countries.