Figure 4.

Schematic representation of two parallel VS processes (LB and SB methods are highlighted in blue and green, respectively). (A) Parallel application of LB (fingerprint similarity search) followed by SB (pharmacophoric receptor-based screening). FLAP, which allows ligand-ligand and ligand-protein similarity assays, was used for both approaches. The most active compound exhibited an IC₅₀ in the micromolar range. (B) Parallel VS over a ZINC database subset. Glide was run for SB and PHASE for LB. Among the 20 hits selected, three compounds showed activity in the micromolar range.