Figure 4. a) Key substructure 4, from reference compounds, was utilized as a template for the 3D similarity analysis (as illustrated in d); b) Representation of a potential scaffold from the Onion0 fragment DB.

The Virtual Library was generated from the scaffolds generated from Onion0 as the sum of VL_A and VL_B. For R-groups, the attachment points are shown as pink circles. c) Molecule 5 was ranked in the fourth position through the ligand-based VS; d) Electrostatic maps for compound 5 and reference substructure 4 were obtained with EON software [33]. Electrostatic grids are generated with two default contours: a positive one and a negative one. The positive contour is colored blue and the negative contour is colored red.