MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space

arXiv:2404.12141v1 Announce Type: cross
Abstract: Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce \ours, the first SBDD model …

arxiv continuous cs.lg design drug design q-bio.bm space type