3 accepted papers
3D molecular linker design is a critical task in structure-based drug discovery, which requires the precise synthesis of chemical bridges to connect fragments within the constrained environment of a protein binding pocket. Existing methods often suffer from environmental blindness, treating the inte
Molecular representation plays a central role in computational drug discovery. Pharmacophores, functional groups responsible for molecular bioactivity, have been widely studied in cheminformatics. However, their incorporation into molecular representation learning, particularly in a context reasonin
Accurately modeling the target-drug complex at atom level presents a significant challenge in the computer-aided drug design. Traditional methods that rely solely on rigid transformations often fail to capture the adaptive interactions between targets and drugs, particularly during substantial confo…