Figure 5.

Generated compounds from conditional VAE. (a) Compounds created by adding aspirin condition to random points (compound structure) in the latent space. Although the form is different, they have similar properties (MW, logP, HBD, HBA, and TPSA). (b) Compounds produced by controlling the properties of aspirin at random points close to aspirin in the latent space. It looks very similar to aspirin. (c) Compounds produced by changing log P while maintaining the structure and other properties of Tamiflu. Only the desired properties in the reference compound can be controlled and improved. This figure is modified from [45].