Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion

arXiv:2403.12987v1 Announce Type: cross
Abstract: In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and docking scores both have lacked consideration in terms of specificity, which means that generated molecules bind to almost every protein pocket with high affinity. To address this, we introduce the Delta Score, a new metric for evaluating the specificity of molecular binding. To …

abstract arxiv cs.lg deep learning delta design diffusion drug design energy generative generative models however performance q-bio.bm shows specificity study terms type