Figure 3 | Scientific Reports

Figure 3

From: Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors

Figure 3

Experimental versus predicted pIC50 values for the training and test set compounds according to the Py-CoMFA (3D-QSAR) models built using steric field, 2 Å grid spacing, and the Kennard-Stone training and test sets splitting method, by probe atoms and charges: (A) Csp3 (+ 1) (y = 0.9086x + 0.467; R2 = 0.8608); (B) Osp3 (− 1) (y = 0.8995x + 0.508; R2 = 0.8436); and (C) H (+ 1) (y = 0.8144x + 0.9211; R2 = 0.7123).

Back to article page