2 papers
cs.LG2025
ActivityDiff: A diffusion model with Positive and Negative Activity Guidance for De Novo Drug Design
Renyi Zhou, Huimin Zhu, Jing Tang +1
Achieving precise control over a molecule's biological activity-encompassing targeted activation/inhibition, cooperative multi-target modulation, and off-target toxicity mitigation…
q-bio.BM2022
PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation
Huimin Zhu, Renyi Zhou, Jing Tang +1
The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied…