Fig. 8

Attempted lead optimization for dulcin (a) and isovanillyl (b). The molecules are illustrated with two representations: solid stick and ball model for atom identification (cyan for carbon, white for hydrogen, blue for nitrogen, red for oxygen and green for chlorine); bubbles for nCosSim values (blue for positive/beneficial, green for neutral and red for negative/malicious). Two examples are illustrated, one for optimization and one as control, for both dulcin and isovanillyl. The resulting binding free energy changes are listed next to the examples, with negative values meaning strengthened binding affinity and positive values meaning weakened binding affinity. A complete list of the lead optimization can be found in Additional file 1: Table S2 and Table S3