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infiniSee: help

first steps

Prior to your first search you need to load compounds for searching. You do that by opening the Settings dialog on the right-hand side of the toolbar.

In the Settings dialog you have 2 options:

  1. Load molecule-libraries from local storage
  2. Download chemical spaces from our website

After loading or downloading any file, it appears in a table. Previously loaded files are also listed in this table and may be selected for searching as well. Once you made the selection, just click Apply & Close and you're ready for searching.

Next, you load a query molecule and start the search with a click on the green play-button.

Now the search commences. Depending on the power of your PC and the size of the library or space, this may take anywhere from minutes to hours. We recommend you to start with a smaller library or one of our chemical spaces to get a sense for the search time.

Once the search is complete you get a results table and a visualization of any selected result. Use the check-boxes in the middle to mark any compound of interest for export.

tutorials

For more detailed information we recommend to take a look at the tutorial sildes and/or watch:

infiniSee — a brief introductory video

data safety

For a lot of our users the safety of their data is of utmost importance.
infiniSee runs locally on your computer, i.e. behind your firewall.

For any export of results may select to include the query that led to these results or mask the query. In case of the latter, neither the query, nor the similarity of a result to the query is exported. And in addition the sort order of the compounds is randomized.

Such an export may be used for external communication (e.g. with a compound vendor) without disclosing information about your proprietary data.

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In publications please cite infiniSee with the respective version number as follows:

infiniSee version 1.1; BioSolveIT GmbH, Sankt Augustin, Germany, 2019, www.biosolveit.de/infiniSee

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