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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 3. The workflow of molecular graph based screening model upon anisosome related drug discovery task.

Figure 3.

The original model was trained on collected experimental data, and the well-trained model was applied to screen NIH in-house libraries (Genesis, Sytravon, NPACT). The top ranked candidates are experimentally validated by qHTS, and the identified potent compounds are further verified by image-based assay for activity confirmation.