Fig. 3: Chemistry assessment of de novo molecules with respect to known A2A ligands and their chemotypes. | Nature Communications

Fig. 3: Chemistry assessment of de novo molecules with respect to known A2A ligands and their chemotypes.

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

Fig. 3

a Number of unique A2A chemotypes identified during AHC optimisation of the objective. b Total number of unique molecules generated that possess known A2A chemotypes during AHC optimisation. c Number of unique known A2A active molecules that were rediscovered during AHC optimisation. d Number of molecules identified containing a particular chemotype, as well as the percentage breakdown per structure used. e Proportion of de novo molecules per experiment that are valid; valid and unique; valid, unique, and novel with respect to common commercial libraries at the time of this study; and finally valid, unique, novel, and possessing a known A2A chemotype. Source data are provided as a Source Data file.

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