Figure 5

The detail of hDHFR binding interactions of new drugs and old drugs on the verifying dataset. (a) Important forces (red arrows) on the heat map (160-van der Waals force, F31-stacking force, F34-stacking force, NAP-stacking force); (b), (c) The binding interactions of new and old drugs and their residues (yellow). The old drug (c) has additional hydrogen bonding with the target protein (Q35, N64, and R70). Interactions of residues (Q35, N64, and R70) are seen in (b) while (N64 and R70) interactions are seen in (c).