Fig. 4

Three-dimensional structure models of the eleven top candidate target proteins. Shown are de novo models of 3D structures (constructed using AlphaFold2) for eleven proteins which fulfilled all filter criteria. The proteins were each additionally predicted to bind a drug with a free energy of ≤ −9.0 kcal/mol in the virtual screening using AutoDock Vina. The proteins are shown as molecular surfaces colored by AlphaFold2 confidence score (pLDDT; with higher values having greater confidence). Gray markings indicate predicted binding sites (on the surface or within the protein). Values in parentheses below protein identifiers give the average pLDDT of the protein model followed by the percentage identity between this model and one from a second 3D structure prediction program, RoseTTAFold. Both values are on the scale 0–100