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Swiftness Redefined: infiniSee 7.0 ‘Arke’ Spotlight

infiniSee 7.0 'Arke' — Swiftness Redefined

Bearing the name of Arke, goddess of swift messages, infiniSee 7 delivers results at unprecedented speed and efficiency.

Once again, infiniSee 7 opens the door to ultra-large chemical spaces, enabling the exploration of billions to trillions of synthetically accessible compounds in real time.
By leveraging innovative search algorithms, the software identifies promising molecular structures based on the needs of the project from ultra-large compound collections.

Introducing a New Format for Chemical Spaces

The heartbeat of infiniSee 'Arke' is powered by a new database (DB) format for combinatorial Chemical Spaces. This new format makes screening ultra-large collections not only faster but also more efficient, significantly reducing RAM usage. As a result, search times have been cut by up to 85%.

The secret behind the new DB format lies in the fact that essential parameters of the building blocks and reactions are now an integral part of the Chemical Space’s data architecture, enabling searches to be initiated and completed more quickly.

This change affects all our platforms and will now become a permanent part of the BioSolveIT environment. More on this below.

Screen Faster — Without Compromises

The figure illustrates the speed boost delivered by infiniSee 'Arke'.
Scaffold Hopper (FTrees) and Motif Matcher (SpaceMACS) in particular benefit from this subtle yet powerful enhancement through the new database implementation.
A standard compound search with the Motif Matcher is now up to 7 times faster without compromising a bit of result quality.
The performance gains are especially pronounced on Windows systems.

RAM-friendly Performance

An intentional and welcome side effect of the new format is its significantly more RAM-friendly behavior.
In our benchmark tests, RAM usage was reduced by up to 73%.

The synergy between the two key improvements, reduced computation time and lower memory consumption, becomes especially apparent in searches that request a higher number of results.
For example, when retrieving 1 million results via the command-line version of FTrees, a remarkable 98% reduction in runtime was measured.

The new computation times can therefore be summed up as follows:
infiniSee 7 turns any standard hardware into a mini high-performance unit—capable of screening trillion-sized libraries for relevant chemistry in a flash.

A Symphony of Similarity Scores

Heads up – this one’s highly useful: For results from any of the three search modes loaded into the Analyzer, the missing similarity scores are now automatically calculated. So, if you load your 100 results from an Analog Hunter run into the Analyzer, the corresponding scores from Scaffold Hopper and Motif Matcher will be computed using the original query compound as a reference.

This enables a direct comparison and interpretation of results from multiple similarity perspectives.
The orthogonal methods complement each other and can help overcome specific challenges: Want a scaffold hop? Aim for high FTrees similarity and medium SpaceLight similarity.

SMARTS Support

A feature known from the command-line version of SpaceMACS has now made its way into infiniSee: SMARTS support.
You can now load SMARTS definitions into infiniSee as queries to screen Chemical Spaces for compounds that match your specified criteria.

This opens up even more possibilities in the GUI, for example, to specifically search for desired fragment series, allow modifications in the side chain, or explore a nitrogen walk.

SMARTS support is also available as a filter option in the Analyzer, allowing you to efficiently sort results based on desired motifs.

Want to know more?

Read the full changelog

infiniSee xREAL 7.0 — Arke Prime

Naturally, all the newly introduced features and improvements are also part of the infiniSee xREAL 7 ‘Arke Prime’ release.
In addition to the many enhancements, innovations, and the new database format for Chemical Spaces, the ‘Arke Prime’ update is accompanied by a new version of Enamine’s xREAL Space.

Larger and Faster — xREAL Space Update

But that’s not all. The xREAL Space has also been migrated to the new database format, enabling even faster screening of Enamine’s largest compound catalogs.

On top of that, infiniSee Arke Prime includes an update that increases the number of included compounds to astonishing 4.4 trillion.
That's almost twice as many compounds compared to the previous version!

We highly recommend not missing the opportunity to explore one of the most powerful and useful catalogs in the compound market now accessible through the latest version of infiniSee xREAL.

With the release of infiniSee xREAL, the software package is now decoupled from the xREAL Space file.
The space must be downloaded separately after installation directly within the software’s interface.

xREAL Profits from New Database Format

On a all operating systems, xREAL now runs significantly faster and more efficiently, thanks to major improvements in both the software engine and the new Chemical Space database format. Here the results for the Linux runs are shown.

Computation times have been drastically reduced—screening compounds with SpaceMACS is now up to 63% faster. At the same time, RAM usage has dropped significantly, with memory savings reaching as much as 76%. These improvements not only accelerate individual runs but also make the entire workflow more efficient and accessible.

The performance gains are especially noticeable when retrieving larger result sets, making xREAL particularly powerful for generating target-focused custom libraries or preparing large datasets for machine learning and AI workflows. With the new release, your local hardware effectively becomes a high-performance computing unit—ready to tackle even the most demanding discovery tasks.

Want to know more?

Read the full changelog

Enjoy Arke and Arke Prime!

We hope this spotlight on infiniSee 'Arke' and infiniSee xREAL 'Arke Prime' has sparked your curiosity to dive into the ultra-large Chemical Space.
The new features—especially the new database format—make it easier than ever to explore mind-bogglingly large numbers of relevant and accessible compounds, all from the comfort of a standard computer: No cloud, no expensive calculations. Just unlimited accessibles with infiniSee.

Download and experience Arke and Arke Prime:

infiniSee 7 infiniSee xREAL 7