The process of guiding decisions, in contrast to supporting decisions, begins with a definition of the objectives of a project, defined as the property criteria that the project team would ideally like to achieve. Interactive software, such as StarDrop, can use this definition to proactively guide the decision maker to focus effort on the options, in this case compounds, which are most likely to achieve the required balance of properties.
A sample “scoring profile” shown in Figure 2, defines the properties of interest and the success criterion for each. In addition to the criteria, their relative importance to the success of the project is also defined, as in practice it is often necessary to make a trade-off between properties if an ideal molecule cannot be identified. The available data can then be combined into a single score that reflects the overall quality of a compound against this profile.
It is also essential to take into account the uncertainty in the underlying data. When all of the data is combined in a single score, scientists need to consider the resolution this provides to distinguish between compounds. To achieve this, an overall uncertainty in the score for each compound can be calculated.
Of course, it is essential to support this analysis with visualizations that help scientists to identify patterns in their chemistry and identify compounds on which to focus their attention. One of these is shown in the graph in Figure 3, in which the scores for each compound are plotted, along with error bars that show the uncertainty in each score indicating the confidence with which compounds can be distinguished.
Plotting this information in a chemical space, which reflects the diversity of the chemistry being explored, allows hot spots to be quickly identified in which high-quality compounds are most likely to be found. Furthermore, the impact of each property on the individual compound scores can also be identified, taking into account not only the property value, but also its uncertainty and the importance of the property. This highlights which properties would have the largest impact on the overall quality of a compound if improved. Examples of these visualizations are shown in a screenshot of Optibrium’s StarDrop software (Figure 3).