Qualitative SAR insights from novel methods
The third and final Activity Atlas model is similar to the Average of Actives analysis, but disregards biological activity completely. Its objective is to make an assessment of what regions of the aligned molecules have been fully explored: it tells you where you have already been with your project. This analysis can be used in a predictive sense. We can map proposed molecules against it to see whether the new molecules take you into new regions, or only send you to places that you have been before.
Regions already explored for electrostatics (left), shape (center), hydrophobics (right).
The average of actives analysis gives a similar picture about what the average active molecules look like. The analysis is carried out for electrostatics, hydrophobics and shape. This gives a very helpful overall picture of what new molecules should look like to be active.