Fig. 5

SMILES exploration on Aurora kinases. A an example of novel compounds (2 and 3) generated by the SMILES corrector based on original compound 1, with their measured/predicted bioactivity on Aurora kinase A and B and selectivity of Aurora kinase B over A. B compound 2 (blue) docked into Aurora kinase B (PDB 4AF3) with co-crystalized ligand VX-680 (grey). C compound 3 (pink) docked into Aurora kinase B (PDB 4AF3) with co-crystalized ligand VX-680 (grey). Hydrogen, halogen and pi-cation bonds are displayed as yellow, purple and green dotted lines, respectively. Figures created with Pymol v2.5.2. D distribution of predicted bioactivity (left) and predicted selectivity (right) of molecules generated by RNN target-directed, fixed RNN target-directed, and SMILES exploration compared to the predicted values of the existing ligands with experimentally determined selectivity