BioSolveIT infiniSee 5.0 what's new
Chemical Space exploration enters a new level with the introduction of a novel mode, the 'Analog Hunter'. Now, you are able to screen vast combinatorial Chemical Spaces for close analogs of a query compound, based on molecular fingerprint similarity. Within seconds, infiniSee 'Artemis' will pick up results related to your molecule of interest: powered by the novel SpaceLight algorithm. This groundbreaking addition to the Chemical Space navigation utilizes the well-known ECFP4 fingerprint which is broadly used for comparison of molecular similarity.
Furthermore, several augmentations to the Analyzer Mode found their way into this update.
Last but not least, the Chemical Space hunting grounds have been expanded with two updates of the popular billion-sized Chemical Spaces: REAL Space (by Enamine) now features 36 billion compounds, and GalaXi by WuXi LabNetwork received its largest update so far, resulting in 12 billion accessible make-on-demand compounds.
Important note:To run the Analog Hunter, infiniSee requires the latest versions of the Chemical Spaces (as of March 8th, 2023).

BioSolveIT infiniSeeis that gives easy and graphical access to searches in infinitely large chemical spaces of tangible molecules, and finds molecules based on a fuzzy pharmacophore-like similarity to an input query. 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. 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.
Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces
In this BioSolveIT application webinar we will introduce you to infiniSee 5 'Artemis', as well as the new Analog Hunter mode. Features and innovations will be discussed in detail to address different drug discovery scenarios.
BioSolveIT GmbHis a Bio- and Cheminformatics company. Its core businesses are software, services, and research collaborations. With three founders in academia, BioSolveIT has its backbone in research and catalyzes the genesis of products off of basic research successes. Best known is its molecular docking software FlexX. With the FTrees program BioSolveIT took leadership in ultra-fast virtual high throughput screening using a fragment reassembly based approach.