The 20 selected molecules, labelled 1-20, are presented in a node diagram with color-coded representations (Fig. ). The colour-coding scheme reflects two critical parameters: the predicted probability of cocrystal formation (PCC) is represented by the red inner circle, and the HOMO-LUMO energy gap is indicated by the blue outer circle. The intensity of the colors corresponds to the magnitude of each feature, with darker shades representing higher values and lighter shades indicating lower values. Fig. provides a visualization of the complete scaffold cluster for the 54 molecules, illustrating the chemical space network. The reference molecule, Phz, is positioned at the center of the network, with all other nodes distributed around it. The distance of each node from the central node corresponds to its structural similarity to Phz, offering a clear depiction of the chemical relationships and highlighting potential candidates for co-crystallization with CA. Nodes with a pink core represent the selected molecules, while eliminated candidates are displayed as gray points in Fig. .