Discover Actives with infiniSee 4 “Pandora”

Pandora

infiniSee

Looking for actives? Hope has arrived!

We are proud to introduce the infiniSee 4 update "Pandora" which will shed a new light into Chemical Space exploration and compound handling.
The vast entirety of the Chemical Space features an unimaginable amount of compounds. There, scattered among structures inactive at their investigated target, drug hunters can find beautiful, golden, active molecules with desired physicochemical properties and characteristic, required features. infiniSee Pandora has been developed to provide users with tools necessary for efficient compound handling and ligand assessment.
With this update we give a new hope to discover actives among the overwhelming, dark chemical matter — conveniently from every available hardware at hand.

Introducing the Freedom Space

In collaboration with Ukrainian-founded Chemspace, we are proud to announce the addition of a new make-on-demand source for compounds: The Freedom Space!
The Freedom Space features millions of compounds based on available building blocks to ensure the accessibility to the results. Users can order the final compounds — or the building blocks themselves, for convenient syntheses in their own premises. For this, six robust and validated reactions were selected that can be realized in every standard synthesis lab.
With the Freedom Space researchers can screen a vast and diverse molecule set within minutes, and order compounds of interest for hit discovery in only eight weeks.

The largest Chemical Space catalog ever — over 40 billion compounds!

With the addition of the Freedom Space by Chemspace, infiniSee now supports four make-on demand Chemical Spaces.
Together with GalaXi, REAL Space, and CHEMriya, users can now conveniently screen over 40 billion compounds within infiniSee to discover novel scaffolds and compounds. The in-house knowledge of the compound suppliers defines their unique chemical diversity and leads to Chemical Spaces with characteristic chemical structures and properties. Therefore, every single source contains individual entries that be the solution to your drug discovery challenge.
The largest accesible molecule collection breaching the 40 billion limit has been realized including two exciting updates:

REAL Space by Enamine
With the addition of over six billion novel compounds, the REAL Space now features 29 billion accessible on-demand compounds.
GalaXi by WuXi LabNetwork
The GalaXi Chemical Space is making a huge leap, now featuring a collection of 8 billion compounds, increasing the size of GalaXi by two-fold!

Profit from this huge update featuring novel reactions and building blocks, and start your Chemical Space exploration now!

Enlighten yourself with the Analyzer Mode

We listened and have now added the infamous and beloved Analyzer Mode known from SeeSAR to infiniSee Pandora.
For all compounds discovered by infiniSee users can now conveniently calculate important molecular descriptors including molecular weight, logP values, the TPSA, numbers of hydrogen bond donors & acceptors, charges, stereo centers, and much more. Calculated properties are stored in the table file and can be exported as an SD file, SMILES, csv, and tables for Excel for subsequent analyses.
Filter and triage data in tables in multiple ways to focus only on your most interesting molecules for your project.

Visualize the building blocks behind a compound

Have you ever been curious how that compound discovered in one of infiniSee's Chemical Spaces is created? Pandora lifts the veil to satisfy your thirst for knowledge!
infiniSee will now display all the building blocks used for the synthesis of the Chemical Space compound in the table. Users can use this information to generate new ideas how to synthesize analogs on their own with other purchasable or proprietary building blocks. This represents a great opportunity to explore the chemical diversity around a molecule of interest with available resources and tap into new areas of the Chemical Space.

Calculate ADME properties

infiniSee Pandora now supports ADME parameter predictions by the optional StarDrop® module from Optibrium. Numerical compound properties (cytochrome P450 CYP2C9 and hERG inhibition, the log of the blood-brain partition coefficient, logD, log P, and logS) as well as qualitative parameters (plasma protein binding classification, P-glycoprotein 1 transport classification, human intestinal absorption classification, blood-brain barrier classification of compounds, cytochrome P450 CYP2D6 classification) provide additional value to assess your compound sets.
The data can be expanded with additional, external or own in-house parameter calculations computed with StarDrop®.

Histograms — Visual Molecule Set Assessment

Gain an overview over compound properties with the new histogram feature of infiniSee. All numerical features of compounds can now be displayed as a histogram within the Analyzer Mode. You will receive a visual distribution of the loaded molecule list in regards to chemical parameters of interest (e.g., TPSA, MW, etc.).
Hovering over the bars reveals details of the compound section you are particularly interested in. Use this information to apply filters and look into compounds that fulfill your desired requirements.