PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling

arXiv:2405.14925v1 Announce Type: cross
Abstract: The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. Here, we propose an in-silico approach for the $\textit{de novo}$ generation of 3D ligand structures using the equivariant diffusion model PILOT, combining pocket conditioning with a large-scale pre-training and property guidance. Its multi-objective trajectory-based importance sampling strategy is designed to direct the model towards molecules that …

abstract arxiv challenge cs.ai cs.ce cs.lg design diffusion drug design guidance importance ligands major multi-objective pilot protein q-bio.bm sampling type via