infiniSee is extremely fast — it can navigate chemical spaces of size 1016 in just a few minutes on standard hardware.
Compound libraries are searched in parallel: 100,000 molecules can usually be screened in less than 30 seconds on a 4-core CPU, which means your vast in-house collection or a library of any size can be screened with no problem at all.
Don't let the computer baffle you with huge lists of numbers! infiniSee puts you in charge of your calculations and clever visualization helps you to understand your results — that's what our software is about. This is how infiniSee does it:
Your query is broken down into groups that represent pharmacophore-like features; matching groups in the query and result compounds are highlighted with the same color. These matching groups have a "local" similarity score between 0...1 shown with the same color on the right hand side.
Here, pyrazole is matched with pyrazole with a similarity score of 1.000 for identical (blue); benzyl is matched with chlorophenyl to yield a local similarity of 0.969 (green). Protonation and tautomers are handled automatically.
infiniSee itself is an intuitive graphical app. Queries can simply be dragged into the query area, a 'start' button appears, and you are good to go.
The technology behind infiniSee is also available for KNIME® or Pipeline Pilot® so that you can quite easily integrate your search into a (post-)processing workflow. In combination with our award-winning SeeSAR suite of tools, for example, you can send your search results directly into a docking and scoring workflow.
Although infiniSee is brand new, users of the REAL Space Navigator or FTrees-FS embedded in one of our customized solutions have already enjoyed diverse success with the same science that powers infiniSee. For example, Boehringer-Ingelheim have published a technique that led to the discovery of hit series for a GCPR , Pfizer developed a method for scaffold hopping towards active compounds , and Merck have created the largest searchable chemical space so far of 1020 possible compounds and discovered actives within it using fast-mining techniques .
The vast sizes of the corporate chemical spaces reported in these publications are the largest ever to date.
infiniSee now opens up this technology to everyone — and the size of the space you choose to work with knows no limits!
Wellenzohn B, Lessel U, Beller A, Isambert T, Hoenke C, Nosse B
Identification of new potent GPR119 agonists by combining virtual screening and combinatorial chemistry
J. Med. Chem., 2012, 55 (24), pp 11031-11041
Boehm M, Wu TY, Haussen H, Lemmen C
Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces
J. Med. Chem., 2008, 51 (8), pp 2468-2480
Krier M, Klingler F-M
1020 Molecules — A gigantic pool of possibilities at your fingertips
Curious 2018 — Merck's Future Insight Conference, Darmstadt, Germany. 2018