3 accepted papers
Polypharmacology provides a powerful strategy for treating complex diseases, but identifying molecules that simultaneously satisfy coupled constraints across multiple biological targets remains difficult. Existing methods typically model protein pockets in isolation and struggle to jointly account f…
Efficiently designing high-quality molecules targeting disease-relevant targets is a critical challenge. Most existing methods can capture pairwise amino acid relations, neglecting the higher-order relations among multiple amino acids. This paper proposes a target-specific molecule generation framew…
Efficient generation of targeted drug molecules is crucial in the field of drug discovery. Most existing methods neglect the high-order information in the structure of protein pockets, limiting the performance of generated drug molecules. This paper proposes a pocket-aware drug design framework, nam