Fig. 3: Schematic representation of the procedure for design of macrocyclic JAK2 inhibitors starting from Fedratinib. | Nature Communications

Fig. 3: Schematic representation of the procedure for design of macrocyclic JAK2 inhibitors starting from Fedratinib.

From: Macrocyclization of linear molecules by deep learning to facilitate macrocyclic drug candidates discovery

Fig. 3

The macrocyclization connection points, labeled by asterisks (*) for clear identification, are deliberately located on the two terminal phenyl rings of Fedratinib. To enhance the diversity of predicted macrocycles, tokens denoting the number of heavy atoms on the shortest path of the linkers (N_x) ranging from three to nine are inserted at the beginning of the SMILES sequence. Subsequently, each source SMILES sequence is augmented by ten-fold. In the putative docking poses of the macrocyclic JAK2 inhibitors, the critical hydrogen bonds are highlighted as black dashes.

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