AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design

arXiv:2404.02003v1 Announce Type: new
Abstract: Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success. However, most existing methods still suffer from invalid local structure or unrealistic conformation issues, which are mainly due to the poor leaning of bond angles or torsional angles. To alleviate these problems, we propose AUTODIFF, a diffusion-based fragment-wise autoregressive generation model. Specifically, we design …

abstract arxiv autodiff cs.lg design diffusion diffusion modeling discovery drug design drug discovery generate however modeling molecules protein success type