Assisted Data Exploration in Chemical Biology
There are a number of chemical spread-sheeting tools available to medicinal chemists which provide a “2D” view of a particular discovery campaign. Though many of these provide the user with opportunity to analyze their data, few of them actually assist that user in making decisions by providing them with hidden relationships. With the increase in the amount of screening data available it is not only possible to find correlations in structural motifs (i.e. SAR), but it has become plausible to look across assays for assessing leads. We will look at some ways which to reveal such relationships to the user using widgets from the ChemAxon toolbox.