Close Analog Hunting with infiniSee 5 “Artemis”

Indulge in your compound hunting instincts

The very nature of the drug discovery scientist originates from the thrill of the hunt our ancestors experienced: Planning, observing, and chasing down your target.
infiniSee 5, code-named 'Artemis', was developed to satisfy those feral needs of finding the perfect compound. With the introduction of a new mode, the 'Analog Hunter', users can screen vast Chemical Spaces for close analogs of a query compound based on molecular fingerprint similarity. Beyond the first mode that applies similarity in a more fuzzy way, now you have a broader range of armory for your drug hunting.

Analog Hunter — infiniSee's new mode

Expand your molecular toolkit collection with compounds sharing high resemblance to your compound of interest with the latest addition to infiniSee's arsenal: The Analog Hunter.
The new mode uses the SpaceLight algorithm to search for closely related compounds to a query molecule based on molecular fingerprint similarity. The well-known ECFP4 fingerprint (extended-connectivity fingerprints) provides you with relevant chemistry to explore the SAR around a compound class. Furthermore, retrieved compounds from our partners' Chemical Spaces can be ordered and delivered to your table within weeks, or be synthesized in-house by yourself.

Read more on SpaceLight and fingerprint similarity searching in ultra-vast Chemical Space in our recent spotlight. Take note that even more molecular fingerprints can be used in the command line version of SpaceLight.

infiniSee's toolkit to cover your needs

analyzer mode icon

Analyzer Mode

infiniSee's default mode calculates physicochemical properties, filters your molecule set, and creates insightful visuals of the data. Annotate molecules, create histograms, and asses the composition of your infiniSee search results based on the involved building blocks.

Scaffold Hopper

Scaffold Hopper searches with fuzzy similarities; it utilizes the FTrees algorithm to search for the non-obvious, more "distant" neighbors of a query molecule. The results are pharmacophore cousins which bear great potential for the discovery of novel scaffolds for drug discovery projects.
What's really nice: It can be used on your local hardware or run as a web service so that the user has the feeling of being "local" while a powerful machine completes jobs even faster.

Read more about FTrees here.

Analog Hunter

The latest innovation added to infiniSee searches for close analogs of a query compound based on molecular fingerprint similarity with the SpaceLight algorithm.

Read more about SpaceLight here.

infiniSee's toolkit to cover your needs

Updates of REAL Space and GalaXi

To celebrate the release of infiniSee 5 'Artemis', we are proud and excited to announce two Chemical Spaces updates!
  • REAL Space by Enamine:
    • With an addition of approximately two billion novel compounds, the REAL Space now features a stunning number of 36 billion drug-like entries. Enamine is well-known for their high quality standards, high synthesis success rates, and fast delivery within weeks.
  • GalaXi by WuXi LabNetwork:
    • The biggest GalaXi update so far! It expands the Chemical Space to 12 billion molecules based on in-house chemistry and building blocks. For example, its variety of spiro scaffolds results in countless sp3-rich entries.

Augmentations to the Analyzer Mode

The Analyzer Mode received a visual update as well as several innovations to improve the compound management.
Visual histograms now show the distribution of calculated parameters which can subsequently be used for filtering of the data set.
The novel reagent analysis displays the distribution of individual building blocks used in the combinatorial generation of your retrieved results. This feature is especially suitable for follow-up of relevant scaffolds and for clustering of results.
  • Rule of Five parameters: Molecular weight, logP, number of H-bond donors and acceptors, rotatable bonds
  • Total polar surface area (TPSA)
  • Number of heavy and aromatic atoms, (aromatic) ring systems, halogens
  • Maximum ring size
  • Number of stereo centers and stereo bonds
  • Total charge of entry molecule
Further, co-users of Optibrium software can calculate a great variety of parameters (e.g. 2C9 pKi, 2D6 affinity, blood-brain-barrier categories, own models, etc.) for molecule sets within the Analyzer Mode and use them for filtering according to their needs.

infiniSee 5 'Artemis' is now available!

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