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.BM2023
DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms
Zhangli Lu, Chuqi Lei, Kaili Wang +3
Accurate and robust prediction of drug-target interactions (DTIs) plays a vital role in drug discovery. Despite extensive efforts have been invested in predicting novel DTIs, exist…