Fig. 3.

Optimization of GOLD-based CVLS protocol for H/HS hexasaccharide sequences. Parameters including docking radius (8–16 Å), number of GA runs (either 10 or 100) and number of iterations (10,000 or 100,000; not shown here) were evaluated in a rigorous manner for groups of H/HS hexasaccharide sequences including G_DEF, G_EFG, G_FGH, G_USU and G_SSS, which refer to 15 sequences containing the DEF structure, 15 sequences containing the EFG structure, 15 sequences containing the FGH structure, 10 sequences containing suboptimal level of sulfation and 10 sequence containing higher level of sulfation, respectively. The structures of the 65 hexasaccharide sequences studied are listed in Supplementary data, Table S1.