Method of analyzing organizing and visualizing chemical data with feature hierarchy

摘要

The present invention is directed to a method and system for displaying correlations between structural Features of a molecule and the biological or physical properties of the molecule. A unique feature of the present invention is that the user has a convenient way to select and explore a succession of interesting subsets and to interactively control the contents of each subset using filters. The medicinal chemist can thereby use his or her intuition and experience to guide the process of drug selection. In a preferred embodiment, the method and system of the invention uses at least four coordinating panels which comprise: 1) one or more first panels containing a series of molecular structural Feature or ranges of properties, such as molecular weight; 2) a second panel showing a graph (e. g., a bar graph) of the contents of the set shown in the first panel, the size of the bar graph may represent the number of members of the set containing the Feature or the biological or physical property of the set; 3) a third panel containing at least one interactive control, i.e. a two-ended slider, wherein each control corresponds to a biological or physical property of the set; and 4) a fourth panel for selecting and adjusting the graphical display of the biological or physical property displayed in the second panel.