Figure 7
From: Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
Classification of the prediction results for YASARA, Protonate 3D, Protoss, and Protoss without tautomer and protonation state analysis (TPA) on the Astex Set. Absolute fractions of all 85 Astex Set complexes are shown. The classification is depending on whether the ligand state is accordant to the Astex Set reference or represents a different tautomeric state without interaction errors (Taut_NE), a different protonation state without interaction errors (Prot_NE), a different tautomer or protonation state exhibiting interaction errors (Taut_IE / Prot_IE) or an incorrect redox form (Redox).