Binding-Adaptive Diffusion Models for Structure-Based Drug Design

arXiv:2402.18583v1 Announce Type: cross
Abstract: Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to capture the essential protein-ligand interactions exactly in 3D space for molecular generation. To address this problem, we propose a novel framework, namely Binding-Adaptive Diffusion Models (BindDM). In BindDM, we adaptively extract subcomplex, the essential part of binding sites responsible for …

arxiv cs.lg design diffusion diffusion models drug design q-bio.bm type