Fig. 5: Chemical structures of bioactive ligands.
From: Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
Computer-generated molecule 1 is a commercially available PI3Kγ ligand identified by the chemical language model. Percent values (Tanimoto coefficient) reflect the similarity of the synthesized computer-generated molecules 17 and 20 to the known PI3K inhibitors 23 and 24. Compounds 18, 19 and 21, 22 are analogs of molecules 17 and 20, respectively.
