The KiSSim fingerprint encodes the 85 KLIFS pocket residues in the form of physicochemical and spatial properties as illustrated in Figure . We summarize the encoding procedure in the following; for a detailed description please refer to the Supplementary methods section. ), and CA atom. (c) Solvent exposure is defined as high, intermediate, or low, depending on the ratio of CA atoms in the upper half of a sphere cut in half by a normal plane spanned by the residue's CA-CB vector. The implementation is based on BioPython's HSExposure. Spatial properties are defined as follows: (d) Each residue's distance to the pocket center and important kinase subpockets, i.e., the hinge region, DFG region, and the front pocket. On the right, example locations are shown in the 3D representation of kinase EGFR (PDB ID: 2ITO, KLIFS structure ID: 783). (e) The distance distributions per pocket center and subpocket are furthermore described by their first three moments, i.e. the mean, standard deviation, and skewness.