Figure 3

Correlation between kcat/Km and docking weighted score. The docking score is a linear function derived from up to three clustered populations and their mean distance between enamine and acceptor carbonyl, as Score = ∑ Popi*(2–0.25*di), limited 0–100% such that a distance of 4 Å or less scores as 100% while distances exceeding 8 Å score zero.