Figure 2.

1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine (HEPT) structure with superimposition of 79 derivatives with minimum energy conformations; these are (marked in blue, in the center) the possible positions for substituents of the uracil ring; also in blue, we marked the 63 obtained vertices [19]; down arrows and triangles denote those beneficial vertices (attributed to the receptor cavity), up arrows and triangles indicate the detrimental vertices, for the mono-linear and bi-linear MTD analysis of Equations (17) and (19) and the optimized charts (18) and (20), respectively; see the text for further details. Circular colors generally indicate self-corresponding visualization for the molecular group belonging in the hypermolecule.