Fig. 1

a Docked complex of a small-molecule virtual hit (green sticks) to JAK2 [16]. Potentially interacting residues in the vicinity of the ligand are highlighted in red. b Excerpt from the interaction fingerprint of the docked complex. Interacting residues are highlighted in red, while non-interacting residues are represented as gray blocks. Inside the red blocks, those interactions are grayed out that cannot be established by definition. c Short definition of the SIFt filtering rules implemented in this work. Residue-based filtering (RES) omits any residue that is found to be consistently non-interacting across the whole docked dataset. Interaction-based filtering (INTS) additionally omits any individual interaction that is not established even once across the whole dataset. The latter includes (but is not restricted to) those interactions that cannot be established by definition (grayed-out interactions inside red blocks); for example the “Aromatic” bit will be 0 for any residue that lacks an aromatic ring