Gustavo de Miranda Seabra

SMARTFlexDB links ligand-bound and ligand-free RNA structures to study conformational flexibility and small-molecule recognition, providing a resource for RNA-targeted drug discovery.

Pep2Mol generates 3D molecules targeting protein-protein interfaces using diffusion models, achieving state-of-the-art binding affinities for small-molecule inhibitors.

GatorAffinity improves protein-ligand binding affinity prediction by combining synthetic structural data with experimental data, achieving better accuracy and generalizability.

MGMG generates bioactivity-aware molecules using cell morphology and textual descriptions without target information, achieving comparable binding affinities to reference compounds.