Figure 3.

Ligand guessing without (yellow skeleton) and with (blue skeleton) the use of the estimated energy as an additional parameter for (a) the hypoxanthine-guanine-xanthine phosphoribosyltransferase [PDB entry 1hgx; 2mF _o − mF _c map contoured at a 2.5σ level above the mean (0.833 e Å⁻³) in black mesh], (b) the Bud32–Cgi121 protein complex [PDB entry 4ww7; 2mF _o − mF _c map contoured at a 2.5σ level above the mean (0.709 e Å⁻³) in black mesh] and (c) the putative 5′-methylthioadenosine/S-adenosylhomocysteine nucleosidase from B. burgdorferi B31 [PDB entry 4l0m; 2mF _o − mF _c map contoured at a 2.5σ level above the mean (0.831 e Å⁻³) in black mesh]. Dashed black lines indicate favourable contacts; dashed red lines show interatomic clashes.