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This app is designed to let you explore compounds that are similar to your compound of interest. Similarity is regarded in threefold:

  1. Structural similarity - similarity of the chemical structure of a compound pair, calculated with tanimoto similarity based on Morgan2 fingerprints - from 0 (least similar) to 1 (most similar)

  2. Target affinity spectrum (TAS) similarity - the similarity of all the targets of a compound pair, calculated with jaccard similarity - from 0 (least similar) to 1 (most similar)

  3. Phenotypic fingerprint (PFP) correlation - the correlation of the results in phenotypic assays for a compound pair - from -1 (most anti-correlated) to 1 (most correlated)

To view compounds that are similar, first select a reference compound of your choice. This will display plots of the structural similarity, target affinity spectrum similarity (TAS), and phenotypic fingerprint similarity (PFP) between your reference compound and compounds from the HMS Laboratory of Systems Pharmacology (LSP) library.

Next, select an area of interest on one of the similarity plots. This will highlight the compounds in the other plots and show only the selected compounds in the output table (double click to de-select). You may also set thresholds for the number of biological and phenotypic assays that the LSP compounds share with your reference compound.

Finally, select up to five similar compounds in the output table that you like to explore further. This will show the known gene targets and affinities for the selected compounds, for your information. Click the “Download tables” button to download the these tables as well as the table of binding data for your reference compound.

Compound similarity plots

Select an area of similarity you are interested in.     Hover over points for more information.     Double-click on plot to un-select region.

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Compound similarity data

Select up to three similar compounds for which target affinity information will be displayed

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Reference compound

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