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. Author manuscript; available in PMC: 2024 Jan 25.
Published in final edited form as: J Med Chem. 2023 Nov 8;66(22):15084–15093. doi: 10.1021/acs.jmedchem.3c00490

Figure 2. The mechanism of GCN architecture for drug screenings.

Figure 2.

The input simplified molecular-input line-entry system (SMILES) string is translated into molecular graphs that are composed of nodes and edges representing atomic and inter-atomic features, respectively; the structural information is extracted via encoding the input molecular graph with assistance of chemical descriptors, and the continuous-filter convolutions (CFCONV) layers are included for inter-atomic information processing.