Fig. 5: Molecules that underwent synthesis and validation. | Nature Communications

Fig. 5: Molecules that underwent synthesis and validation.

From: Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design

Fig. 5: Molecules that underwent synthesis and validation.

Each molecule is annotated with the highest similarity to a known A2A ligand, the highest similarity to a commercial vendor library compound, the highest similarity to a molecule present in the generative model training dataset, and whether the chemotype is a known A2A chemotype. Source data are provided as a Source Data file.

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