Figure 1.

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).