Retrieving bioactivity data with a substructure search. A choice of sketchers allows the user to enter a structure of interest and search the database for compounds similar to, or containing that substructure (a). The resulting list of compounds can then be filtered graphically, according to their physicochemical properties (e.g. calculated lipophilicity AlogP and molecular weight) using the sliders and ‘update chart’ button (b). When a suitable compound set has been created, a drop-down menu allows the user to retrieve all relevant bioactivity results from the database, or filter the results further by activity type (c).

Compound report card for Fingolimod (CHEMBL314854) showing synonyms, approved drug features (see Supplementary Figure 2), a link to retrieve clinical trial data, calculated compound properties and structure representations, and different salt forms of the molecule (in this case, a hydrochloride salt). The lower portion of the page has a series of clickable widgets, showing breakdown of the activity data for this compound by activity type (e.g. IC50, EC50), assay type (e.g. binding/functional/ADMET) or target type (e.g. enzyme, receptor). Clicking on a portion of one of the pie charts takes the user directly to the relevant bioactivity results.