Macs in Chemistry

Insanely Great Science

infiniSee from BioSolveIT

 

BioSolveIT have issued a new desktop app that gives easy and graphical access to searches in infinitely large chemical spaces of tangible molecules. The new infiniSee finds molecules based on a fuzzy pharmacophore-like similarity to an input query.

Screenshot 2019-04-29 at 07.15.09

Users can swiftly mine from 5 billion (5 x 109) Enamine REAL Space (not to be confused with the ten times smaller REAL database) — or use the company’s free KnowledgeSpace that is based on publically available building blocks and published reactions. More spaces are in the making, and the company has previously helped several pharmas create in-house spaces (Evotec, AstraZeneca, Merck etc.)

The output can be either directly purchased from BioSolveIT’s partner Enamine; alternatively users can synthesize the results themselves with a very high likelihood due to the setup of the chemical spaces. Classical library searches can certainly also be performed, these are processed quickly with parallel computing strategies that exploit multi-node architectures on standard computers and laptops.

Goodies include a forced match of user-selected subgroups; likewise very helpful is the 2D color-coding of molecular sketches that help the user understand the computed similarities. Results can be exported as SD files, remarkably with 3D coordinates on demand, or as CSV files for post-processing with a text editor. Queries may be masked to maintain IP safety.

Dark and light schemes are supported, and the software runs under Mac OSX, Windows 64bit, and Linux, not requiring any access to the external world, so that no user information is conveyed across the net.

The website and links to fully functional test installations is at https://www.biosolveit.de/infiniSee


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