Fig. 6.

Molecular shape analysis. Each corner on the triangular PMI plot indicates compounds with certain shape characteristics. The top left-hand corner of the PMI represents compounds with rod-like features (e.g., acetylene), the top right corner represents compounds with spherical features (e.g., adamantane), and the bottom corner represents compounds with disc-like features (e.g., benzene). (A) PMI plot depicting 35 3D fragments from this study (red) and 18,534 fragments obtained from ZINC database (gray). The darker-blue region represents 75% of the 18,534 fragments. (B) PMI plot depicting 35 3D fragments and 62 best-matched fragments from ZINC (gray), based on heavy atom count similarity. (C) PMI plot depicting 35 3D fragments and 76 of best-matched fragments from ZINC based on physiochemical descriptors.