STRUCTURE-BASED DEEP GENERATIVE MODEL FOR BINDING SITE DESCRIPTORS EXTRACTION AND DE NOVO MOLECULAR GENERATION

原文（中国語）

In some aspects, the present disclosure describes a method of sampling a ligand. In some embodiments, the method comprises receiving a target descriptor. In some embodiments, the method comprises generating, in an engineered chemical space, a latent descriptor, based at least in part on the target descriptor. In some embodiments, the method comprises generating a ligand descriptor, based at least in part on the latent descriptor.