Fig. 10: Structures and docking poses of the most similar compound pairs. | Communications Chemistry

Fig. 10: Structures and docking poses of the most similar compound pairs.

From: Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning

Fig. 10

The left column displays compounds found in known ligand datasets, and the right column shows compounds generated by TRACER. The figure also includes synthetic routes with reaction templates generated by our model, Tanimoto similarity scores for each compound pair, and docking scores.

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