Fig. 6

Fragments binding mode encoding. Fragments binding mode encoding. A Fragments are obtained from the PDB compounds. B The fragments atom are processed with the PLIP tool for the detection of non-covalent interactions and the generation of an interactions profile. C For each interaction detected in the binding mode of a fragment, three features were combined: (1)the interaction type, (2) the interacting functional group in the fragment, and (3) the interacting residue of the protein target. Each of these features combination is hashed (between 1 and 500) and encoded in a fingerprint of 500 bits