ScreeningAssistant 2 (SA2) is a free and open-source software that can be used to perform various simple as well as advanced chemoinformatics analysis around chemical libraries.
Stable release candidate 1 is out!
A new, stable version of SA2 is available for download.
Stable release candidate means that SA2 is likely to be in it's final version in terms of database model, unless important problems are identified in the mean time. The number of issues has been reduced enough to label this version as such, while the database model will not change anymore until next major version (2.*). If the model is changed, updates will be provided to keep your databases compatible with new version of the software.
Note however, that the database created with the previous beta versions are not compatible with this new version! Automatic update of the database will be made available if there are enough requests.
This new version introduces many new functionalities and improvements, among others:
- A new similarity graph viewer to perform simple SAR on small libraries.
- A new fingerprint is now available ( Indigo similarity fingerprint).
- A new set of reporting tools (scaffold report, unicity reports...).
- The possibility to perform SMARTS Search and to view your queries using the nice SMARTSViewer web service).
- The possibility to edit SMARTS HTS filters and add your own SMARTS.
- Performance of substructure and similarity searches have also been improved.
- Automatic updates.
Bug fixes are provided through automatic updates, which means that new versions and fixes will be automatically detected and installed upon startup (or manually - see the documentation).
Enjoy! And the team wishes you all the best for the new year !
New 1.0.2 beta version
This new version includes various fixes and improvements. The two most important changes concern the similarity search which was broken, and missing exported molecules in some specific cases. See the changelog file (included in the ZIP distriburion) for a detailed description of all changes.
Also, the sample datasets and the layout have now been inclued directely in the zip distribution.
First beta version released!
We are happy to announce the first public release of Screening Assistant 2 (SA2). This version contains all the stable features that have been included in SA2 so far. It will be in beta status until the end of august, and the 1.0 version will be released with the full source-code and developper documentation.
A fairly rich (although not completely exhaustive yet) HTML documentation is available
for download too, and can alternatively be
You will find in this documentation all
installation instructions, a
a FAQ, as well as other
helpfull pages explaining in more details various
important aspects of SA2.
You can also dowload the poster of SA2 that were presented at the Interational Conference on Chemical Structures (june 2011).
- Store unique compounds in a MySQL database
- Manage molecules by providers or by libraries
- Create new libraries: filtered, diverse...
- Compute descriptors (CDK, JOELib)
- Compute Reactive, Warhead, PAINS flags...
- Store and organize your own descriptors
- Interactive vizualisation (PCA + simple plots)
- Searches: name, substructures, SMARTS, similarity
Under active development
- Self-Organizing map module
- Scoring function module
- Diversity indices