[2025-07-30]
With 'Arke', infiniSee users in a new era of Chemical Space exploration: faster, more efficient, better.
Thanks to
a new database format for ultra-large combinatorial Chemical Spaces, the performance of searches is significantly enhanced—enabling trillion-sized compound collections to be scanned for relevant compounds within seconds.
Important notes:
- The new database format is the new default format for BioSolveIT command-line tools and platforms, including SeeSAR 14.2 and HPSee 2.2.
- Chemical Spaces in the new file format are not backward compatible. When using older versions, only the old space formats can be used.
- Updates for Chemical Spaces will only be released in the new database format.
- Therefore, we recommend all users update to the latest version to ensure compatibility with the up-to-date versions of the Chemical Spaces in the future.
- Please note that projects created with older versions are no longer compatible with infiniSee 7.0.
Key Features
- Exclusive Use of New DB Spaces: The new database (DB) Chemical Spaces are supported by infiniSee. The DB format greatly improves the performance for Chemical Space search runs compared to previous versions.
- When older Chemical Spaces or project file formats are not supported, users now receive a clear, actionable messages with suggestions for how to proceed.
- Streamlined Chemical Space Updates: "New Space Available" notification now includes direct links to the search settings for straight-forward setup.
- Advanced SMARTS Support
- SMARTS pattern input can now be utilized in the Motif Matcher.
- The Analyzer Mode supports the filtering of molecules based on SMARTS patterns. Here, the filtering options can be used as "Include" or "Exclude" instructions.
- Multiple SMARTS definitions can be set as filters simultaneously.
- Errors in multi-SMARTS input are clearly identified, pinpointing to the exact entry with the issue.
- Enhanced Analyzer Capabilities
- For search results transferred into the Analyzer Mode, missing similarity scores of the other algorithms can now be calculated. This feature helps to compare the different similarity scores with each other and spot favorable score combinations among the Modes (Scaffold Hopper, Analog Hunter, Motif Matcher).
- If a score calculation fails, you are provided with a clear explanation.
- Miscellaneous and Quality-of-Life Enhancements
- New Molecular Property: "Maximum Consecutive Rotatable Bonds" has been added as a filter option.
- Performance and Usability Improvements: Substantial acceleration when adding molecules to the Analyzer.
- Project file sizes have been significantly reduced.
- All applied filters can be suspended or reactivated with a single action, mirroring the functionality in SeeSAR.