ACtriplet: An improved deep learning model for activity cliffs prediction by integrating triplet loss and pre-training
Xinxin Yu, Yimeng Wang, Long Chen, Weihua Li et al. • Journal of Pharmaceutical Analysis
(2025)
Activity cliffs (ACs) are generally defined as pairs of similar compounds that only differ by a minor structural modification but exhibit a large difference in their binding affinity for a given target. ACs offer crucial insights that aid m...
DOAJ
Open Access (DOAJ)
DOI:
10.1016/j.jpha.2025.101317