Figure 2.

(A) Matched molecular pair analysis (MMPA) consists of finding pairs of molecules (“A” and “B” in the diagram) that only differ by a small structural change, referred to as chemical “transformation”, while maintaining a common core. Since every molecule is assigned an individual GN-activity (or permeability) score P, the transformation can be associated with the difference in the score, ΔP. (B) Distribution of all predicted GN-activity scores among molecules containing the depicted transformation in association with a maintained core (“A”, low-permeability partner in purple, and “B”, high-permeability partner in orange). (C) Distribution of the score difference between all matching pairs with the same transformation.