PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling
Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T. Schütt · Chemical Science · 2024
Creating ligands that fit specific protein pockets and possess desired chemical properties is a key challenge in SBDD. Guided 3D diffusion models present a promising solution, offering precise ligand generation with tailored properties.