Fig. 2: Chemical space exploration around Onvansertib.
From: Accelerating discovery of bioactive ligands with pharmacophore-informed generative models
a The 2D chemical structure diagram with pharmacophoric features of Onvansertib. b, e Distributions comparison of pharmacophoric similarity Spharma and molecular similarity Sstruct for 72-bit TransPharmer, STONED, and STONED-focused. c, f Distributions comparison of pharmacophoric similarity Spharma and molecular similarity Sstruct for 72, 108, and 1032-bit TransPharmer models. d A schematic diagram of different exploration modes of pharamcophore- and molecular topology-constrained approaches in the local chemical space spanned by Sstruct and Spharma. Cross markers label the relative positions of the mean of score distributions for the 5 models in (b, c, e, and f). Representative samples from areas 1, 2, and 3 are shown in (g). Source data are provided as a Source Data file.
