PILOT: equivariant diffusion for pocket-conditioned <i>de novo</i> ligand generation with multi-objective guidance <i>via</i> importance sampling
Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T. Schütt
Abstract
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.
Topics & Concepts
Equivariant mapDiffusionLigand (biochemistry)Sampling (signal processing)Control theory (sociology)MathematicsComputer scienceChemistryPhysicsPure mathematicsArtificial intelligenceReceptorThermodynamicsComputer visionBiochemistryFilter (signal processing)Control (management)Computational Drug Discovery MethodsMachine Learning in Materials Science