Extended Data Fig. 4: Validation of the tecovirimat conformation using seven structurally similar ligands.

Eight ligands, including tecovirimat, were aligned to the proposed tecovirimat binding pose, and the absolute binding free energy for each ligand binding to the dimer was calculated (see Methods). Pearson, Kendall, and Spearman correlation coefficients are reported alongside root mean square error (RMSE), mean signed error (MSE), and mean unsigned error (MUE). Ligands are identified in the validation plot by numbers taken from²³. Top right: 3D alignment of the eight molecules within the binding pocket. Bottom: chemical structures of the ligands with the corresponding EC50 values. The alignment was rendered with PyMOL⁹¹ and chemical structures were drawn with RDKit⁹².