...
MMPs can be used to identify subtle prediction behaviours, e.g., model reaction to activity cliffs. The delta-pair chart shows the actual and predicted effects of molecular transformations.
Significant molecular transformations. The list on the right shows the "interesting" molecular transformations that have a statistically significant effect on the property of interest. From the screenshot below, it can be seen that replacement of Bromine to Nitrile group (1st transfomation in the list) reduces toxicity of compounds.
We will call such transformations "significant".
Molecular Fragments Graph
Each molecular transformation is a replacement of one molecular fragment to another one. That is, a transformation is a relation between two molecular fragments.
Based on the "significant" transformations, it is possible to create a directed graph of molecular fragments. Each node in this graph is a fragment, each edge is a significant transformation. Such graphs can display a number of transformations and allow for a better interpretation.
The following graph display a part of the transformations related to Aquatic toxicity. Arrows point the direction of increasing toxicity. For example, it can be seen that the presence of Bromine is potentially more toxic than the presence of Chlorine.
