Fig. 7: The molecule generated by PGMG with known inhibitors in the case of scaffold hopping.
From: A pharmacophore-guided deep learning approach for bioactive molecular generation
Molecules generated by PGMG are shown inside the circle, and their closest active nearest neighbours are shown outside the circle. The colours indicate the pharmacophore features extracted from Lavendustin A: aromatic ring (red), hydrogen bond acceptor (blue) and hydrophobic group (green).
