Network pharmacology (NP) provides a new methodological perspective for understanding
traditional medicine from a holistic perspective, giving rise to frontiers such as traditional …

Deep generative modeling has a strong potential to accelerate drug design. However,
existing generative models often face challenges in generalization due to limited data …

De novo molecular design plays an important role in drug discovery. Here, a novel
generative model, Tree-Invent, was proposed to integrate topological constraints in the …

Protein-protein interactions (PPIs) play a crucial role in many biochemical processes and
biological processes. Recently, many structure-based molecular generative models have …

Deep generative models have been the subject of immense interest in various fields of
science. While seeking a molecule that favorably binds to a target is a long-established goal …

Deep generative modeling has a strong potential to accelerate drug design. However,
existing generative models often face challenges in generalization due to limited data …

De novo molecular design plays an important role in drug discovery. Here a novel
generative model, Tree-Invent, was proposed to integrate topological constraints in the …

Hypergraphs are expressive structures for describing higher-order relationships among
entities, with widespread applications across biology and drug discovery. Hypergraph …

Deep generative models are emerging as crucial tools for molecular design in the early
stages of drug discovery, with the Simplified Molecular Input Line Entry System (SMILES) …