Figure 2.

Illustration to show how to generate the best ten compounds from the ZINC36728034 structure through the core hopping method.

Notes: The top hit compound, ZINC36728034, screened out from the lead-now database was selected as the most potential lead compound for further modification, according to the vital importance of the acidic head of the ligand. Based on ZINC36728034, the new molecule Comp#0 was designed, as shown on the left bottom. Subsequently, the core hopping method was used to search the fragment database for replacing the amide group (ie, the R₀ group) by the best ten R groups (ie, R₁ to R₁₀), as shown on the right side of the figure.