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