infiniSee Help

First Aid Remedies

infiniSee comes with pre-installed, free-of-charge Chemical Spaces for you to directly start your search. If you want to use your own Chemical Space or use an updated version, open the System dialog on the right-hand side of the toolbar (1) followed by pressing the Search button (2).

In the Search dialog you have two options:

A. Download one of BioSolveIT Chemical Spaces from our website (3) or
B. Load molecule-libraries from local storage (4)

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 (5).


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.
After performing a search with infiniSee your results will be presented in a table. The column "Source" tells you the origin of the Chemical Space that contains your solution; the ID of the respective result molecule is shown in the "Name" column.
Compounds can be ordered by sending a quote request to the compound vendor with the following information:
Requested structures in SMILES or SD format, Compound ID (concatenated), and amount requested.

For compounds from Enamine's REAL Space, send your request to libraries@enamine.net.
For compounds from WuXi's GalaXi Space please send your request to contact@labnetwork.com.
For compounds from OTAVA's CHEMriya Space please send your request to info@otava.ca.
For compounds from Chemspace's Freedom Space please send your request to sales@chem-space.com.
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.
infiniSee can calculate and predict following parameters of a molecule that can be further used for filtering steps and compound assessment: HYDE-based (Lipophilic) ligand efficacy (LE/LLE), molecular weight, logP, total polar surface area (TPSA) of a compound, H-bonds, H-bond acceptors and donators, heavy atoms, aromatic rings, maximum ring size, total charge, and presence of covalent warheads. You can also calculcate and filter for following numbers: odd torsions, heavy atoms, (aromatic) rings, aromatic atoms, nitrogen and oxygen atoms, halogens, stereo centers, stereo bonds, and rotatble bonds. With this you can easily tailor your filters for particular compound features and
Furthermore, infiniSee supports the Optribrium expansion to predict a variety of important ADME parameters for further compound assessment:
ADME parameter
Cytochrome P450 CYP2C9 pKi prediction. Affinity prediction of the compound to bind at the enzyme involved in several metabolic drug pathways.
Cytochrome P450 CYP2D6 classification. Compounds are predicted to be in one of four categories: ‘low’ for compounds with a pKi<5, ‘medium for compounds with a pKi between 5 and 6, ‘high for compounds with a pKi between 6 and 7, and ‘very high’ for compounds with a pKi>7.
Classification of compounds into ‘+’-category if log([brain]:[blood])≥-0.5 and ‘-’category if log([brain]:[blood])<-0.5.
Logarithm of brain-blood partition coefficient of a compound. Can be used as indicator for CNS active compounds.
Human intestinal absorption classification. Compound which are predicted to be absorbed ≥30% are classified with ‘+’, compounds which are predicted to be absorbed <30% are classified with ‘-’.
P-glycoprotein 1 (also known as multidrug resistance protein 1 (MDR1) and ATP-binding cassette sub-family B member 1 (ABCB1)) transport classification. Predicts if a compound is a substrate of P-gp.
Plasma protein binding classification. Predicts a classification of ‘low’ for compounds which are <90% bound and high for compounds which are >90% bound.
Prediction of pIC50 values for inhibition of human Ether-a-go-go Related Gene (hERG) potassium channels expressed in mammalian cells.
Logarithm of n-octanol-water partition coefficient (also known as n-octanol-water partition ratio) at fixed physiological pH 7.4. Used to describe the relationship between lipophilicity and hydrophilicity of an ionized compound.
Logarithm of n-octanol-water partition coefficient. Used to describe the relationship between lipophilicity and hydrophilicity of a neutral compound.
Logarithm of intrinsic aqueous solubility in µM for neutral compounds.
Logarithm of intrinsic aqueous solubility at physiological pH 7.4 in µM for ionized compounds.

How to cite

In publications please cite infiniSee with the respective version number as follows:
infiniSee version 4.0.1; BioSolveIT GmbH, Sankt Augustin, Germany, 2022, www.biosolveit.de/infiniSee