Fig. 4
The performance of ScaffoldGVAE in generating LRRK2 inhibitors and the example generated compounds. A Comparison of the reference compound and the corresponding top1 generated molecule on the performance of LeDock docking score and GraphDTA score. The blue and orange bars represent the docking score of LeDock, while the green and red bars represent the GraphDTA score. A total of 20 different reference compounds for scaffold hopping were tested, and B listed ten example compounds generated via scaffold hopping using the 6th compound as a reference