Fig. 3.

Combinatorial virtual library screening (CVLS) algorithm used to study the 3OST-1 binding to Hp/HS sequences. Our CVLS protocol evaluated tetrasaccharide and hexasaccharide topologies (Fig. 2) using a triple-filter strategy that relied on the consistency of binding (the ‘specificity/selectivity’ filter), the GOLDScore (the ‘affinity’ filter) and the size of ‘binding ensemble’ to assess selectivity of substrate recognition by 3OST-1 of the Hp/HS biosynthetic pathway.