Prior to your first search you need to load a space or compound library to search in. You do that by opening the System dialog on the right-hand side of the toolbar, followed by pressing the Search button.
In the Search dialog you have 2 options:
1. Load molecule-libraries from local storage
2. Download chemical spaces from our website
After loading a file (e.g. *.smi, *.sdf, *.space), it appears in the table. Previously loaded files are also listed in this table and may be used for searching as well. Once you have loaded the spaces of interest, press Apply.
Next, you load a query molecule and followed by the selection of the spaces. To do so, press the Space button, select the spaces of interest and hit the Start search 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.
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.
In publications please cite infiniSee with the respective version number as follows:
infiniSee version 2.0; BioSolveIT GmbH, Sankt Augustin, Germany, 2020, www.biosolveit.de/infiniSee