infiniSee changelog

  • REAL Space Update: Now featuring 33,939,091,721 virtual products based on 165 reactions, 104,140 reagents, and 185,636 additional building blocks.
  • eXplore Update: Now featuring 7,030,188,488,107 virtual products based on 43 reactions and eMolecules building blocks.
  • Introduction of eXplore: Created in collaboration with eMolecules, the first version of the eXplore Space features 2.8 trillion compounds for users to search in. Users have the option to purchase the building blocks and perform the synthesis of the compounds themselves or to request eMolecules to do the synthesis. The curation of the building blocks allows shipping of those within few business days. 40 robust chemical reactions that can be performed in almost every lab in one to two steps were involved in the creation of the Chemical Space.
    We have prepared a cookbook-themed guide with insights on the chemistry behind the largest commercial Chemical Space so far which can be accessed here (PDF).
    Further details on eXplore can be accessed on its eMolecules website.
  • Freedom Space Update: The Freedom Space now features 1.8 x 108 entries. The required building blocks can be purchased from Chemspace.
  • REAL Space Update: Now featuring 31,612,189,569 virtual products based on 165 reactions, 100,526 reagents, and 182,381 additional building blocks.
  • Analyzer Mode
    The new inherent part of infiniSee is the Analyzer Mode for pooling molecule sets. This covers search results of infiniSee as well as any external sources (e.g. sd files, SMILES). Individual molecules and groups can be transferred from Local host & Web service to calculate compound properties (e.g. number of hydrogen bond donors/acceptors, aromatic rings, molecular weight, logP, TPSA, and many more). Molecules in the Analyzer can be linked back to their search queries as long as the search still exists in infiniSee (right click on molecule in table to show the corresponding search). Furthermore, users can conveniently use molecules from the Analyzer Mode as query molecules in the search modes.
  • Molecule filtering
    Within the Analyzer Mode users can apply filters to narrow down the displayed compound for further assessment.
  • Building block annotations
    infiniSee search results now contain the building blocks used in the synthesis of the compound. Those can be added to the table by checking the 'Reagent' tags.
  • ADME properties by Optibrium
    Pharmacokinetic and pharmacological properties are an important factor during compound evaluation. Therefore, we added the possibility to calculate important ADME properties in infiniSee for all compounds loaded into the Analyzer Mode. Usage requires the optional StarDrop module by Optibrium.
  • Histogram plotting
    Users can plot histograms of calculated physicochemical properties within the Analyzer Mode to assess the distribution and quality of the loaded molecule set.
  • Over 50 billion accessible compounds
    Pandora is accompanied by the largest Chemical Space updates so far resulting in over 50 billion make-on-demand compounds from four different compound suppliers. The huge expansions of the REAL Space and GalaXi, alongside the introduction of the forth Chemical Space by Chemspace, the Freedom Space, open the doors to novel scaffolds and functionalities within molecules. Profit from this major update and load your favorite molecule into infiniSee to screen those huge molecule collections to discover novel surprises that may accelerate your drug discovery projects.
  • Introduction of Freedom Space by Chemspace
    We are proud to announce the addition of a forth novel make-on-demand Chemical Space: The Freedom Space by Chemspace. In his first version the Freedom Space contains 1.5 x 108 molecule entries that can be ordered either as already synthesized final products or as seperate building blocks that can conveniently be used for synthesis in your own labs.
  • REAL Space Update: Now featuring 29 billion compounds.
  • GalaXi Update: Now featuring 12 billion compounds.
  • A warning is displayed when the project size almost exhaust the tmp disk space.
  • Users get a warning that for molecules with linker (R) atoms, Optibrium properties cannot be calculated.
  • REAL Space Update with two billion novel compounds. The Chemical Space now features over 23 billion entries.
  • CHEMriya Update with novel reactions.
  • Compounds can be marked as favorites in the search results. The favorites column can also be sorted for your tagged molecules.
  • Users can add annotations to molecules.
  • Query compound's name can now be edited by double-clicking on the name.
  • The export of molecules from infiniSee is now enabled by a button placed right above the results table. The "per-source" export functionality has been enhanced to include a choice between SDF, CSV or SMILES formats.
  • Your checked molecules can now be conveniently copied as SMILES strings to the clipboard and external applications.
  • REAL Space update featuring novel reactions and over one billion added compounds is introduced to infiniSee.
With the release of infiniSee 3.1 we have improved and refined the Andromeda version to make Chemical Space exploration even more liberating and exciting.
  • Introduction of eSeeSketch
    Users have now the possibility to draw molecules from scratch in infiniSee itself without the need of external drawing software or SMILES. Created molecules can subsequently be used as query molecules for searches within infiniSee. Furthermore, if you find any interesting results from your Chemical Space search you can directly modify those with eSeeSketch. With this we provide users with the option to make small modifications on the molecule (e.g. substitution pattern, positions of heavy atoms within ring systems) for subsequent investigation of analogs.
    You may notice that no stereochemistry options are available in eSeeSketch. Since FTrees does not take into account any stereochemistry of a molecule (e.g. R/S, cis/trans) no implicit information during sketching is required.
  • Convenient export of molecules
    Any molecule in the results table can be exported to other applications as SMILES. With this you can select individual entries and transfer them to external applications for follow-up investigation and evaluation.
  • Drag-and-drop within infiniSee
    Interesting compounds from the results table can now be dragged with right-click into the query window of infiniSee. Sometimes a result molecule features interesting properties and structural elements that creates interest to explore related molecules. Now you can easily focus your exploration on specific areas of the Chemical Spaces by directly interacting with the results.
infiniSee 3 (codename: Andromeda) aims to support you in your drug discovery projects.
  • Search history
    Each of your Chemical Spaces seaches is now stored within infiniSee with the applied seach parameters. Now you can easily compare your discoveries of different sources right ahead in the GUI. The result summary informs you for how many compounds you searched, which pharmacophore constraints were applied, who has started this query, and even how fast infiniSee handled the search in zillions of compounds.
  • Projects
    You can now save your sessions as so called 'projects'. If you want to pick up on from a past session, you can load the project and continue your work.
  • Update of the REAL Space
    Enamine's Chemical Space has received an update which is already conveniently included in infiniSee 3.0. Browse in the world's largest on-demand Chemical Space to discover relatives to your query molecule.
Smart and user-friendly: infiniSee 2.5 features some additional perks to support Chemical Space navigators on their search for compounds.
  • Vendor business cards deposited in infiniSee. With this you have convenient access to all the information to get in contact with our partners for compound ordering.
  • The Chemical Spaces are now listed with their respective release date. Furthermore, you will be informed by infiniSee if the Chemical Space you are searching in has a newer version available.
  • The latest update of infiniSee introduces OTAVA's on-demand CHEMriya™ Space with over 11 billion molecules.
  • Furthermore, we included a feature to export multiple files based per search source. With this you can easily track the origin of your results.
  • Update of Enamine's on-demand REAL Space, featuring 19 billion molecules.
  • Update of Enamine's on-demand REAL Space, featuring 17.6 billion molecules.
  • Available BioSolveIT and partner Chemical Spaces are now automatically part of the infiniSee package.