infiniSee 6 ‘Echo’ Completes Trinity of Chemical Space Navigation

Software

infiniSee 6 ‘Echo’ Completes Trinity of Chemical Space Navigation

March 11, 2024 13:36 CET

We are more than proud to complete the trinity of Chemical Space navigation with the release of infiniSee Version 6, codenamed ‘Echo’!

With Echo’s debut, a new feature called Motif Matcher has been introduced, enabling the screening of incredibly vast Chemical Spaces for compounds exhibiting high maximum common substructure (MCS) similarity to your specified compound. Furthermore, Motif Matcher comes with the option to perform an exact substructure search. The retrieved results will contain a particular fragment of interest and are available for purchase through our partnered compound vendors. The combination of the largest compound sources and the accessibility to the results makes the Motif Matcher the most powerful partner for fragment-based drug discovery campaigns.

Further details about Motif Matcher can be accessed via the following link.

The underlying engine of the Motif Matcher is the SpaceMACS algorithm. Drug hunters requiring more customization of their search parameters can also use the SpaceMACS command-line tool. With the most recent release of SpaceMACS 1.1, SMARTS pattern search and R-group search is now fully supported.

The three search modes of infiniSee and examples of results.

With the Motif Matcher, infiniSee now offers three search methods to mine relevant chemistry from one of our partners’ combinatorial make-on-demand Chemical Spaces.

  • The Scaffold Hopper1┬áretrieves compounds that keep the pharmacophore flavor of your query.
  • The Analog Hunter2 screens for similar compounds based on Tanimoto fingerprint similarity applying the ECFP4 fingerprint.
  • The Motif Matcher3 mines for related compounds based on maximum common substructure (MCS) similarity.

Each mode provides you with sophisticated methods to extract compounds addressing a particular drug discovery challenge e.g., scaffold hopping, SARs analysis, fragment-based drug discovery, and many more. infiniSee 6 will therefore push the boundaries of Chemical Space exploration.

Download and evaluate infiniSee conveniently following this link.

 

1 Underlying algorithm is FTrees.
2 Underlying algorithm is SpaceLight.
3 Underlying algorithm is SpaceMACS.