Journal of computer-aided molecular design
Jan 12, 2026
The integration of artificial intelligence (AI) with molecular modeling offers new opportunities to accelerate therapeutic discovery. In this study, we developed an AI-driven generative pipeline combining deep reinforcement learning (DRL), generative...
To achieve a comprehensive evaluation of candidate drugs in terms of both biological activity and ADMET properties, this study proposes a two-stage predictive framework based on Quantitative Structure-Activity Relationship (QSAR) modeling integrated ...
Anhydroicaritin (AHI), a chemically characterized prenylated flavonoid, exhibits strong and selective cytotoxicity against estrogen receptor-positive (ER+) breast cancer cells. In this study, we aimed to elucidate its molecular and cellular toxicolog...
(Z)-endoxifen (endoxifen) is the active metabolite of tamoxifen. Endoxifen is a potent antiestrogen that binds and blocks estrogen receptor alpha (ERα) and estrogen receptor beta (ERβ). Early-phase clinical trials have shown that endoxifen has promis...
Oestrogen receptor alpha (ERα)-positive (ER+) breast cancers are driven by the binding of 17β-oestradiol (E2) to ERα, which transcriptionally regulates target genes. Although microarrays and conventional RNA sequencing have identified E2 target genes...
Target identification in natural products plays a critical role in the development of innovative drugs. Bufalin, a compound derived from traditional medicines, has shown promising anti-cancer activity; however, its precise molecular mechanism of acti...
The role of epitranscriptomic changes in the development of acquired endocrine therapy (ET)- resistance in estrogen receptor α (ER) expressing breast cancer (BC) is unknown. We tested the hypothesis that inhibition of METTL3, the methyltransferase re...
Breast cancer remains a major cause of mortality among women globally, driving the need for advanced therapeutic solutions. This study presents a novel, comprehensive methodology integrating explainable artificial intelligence (AI), machine learning ...
Environmental pollution (Barking, Essex : 1987)
Feb 11, 2025
Over the past decades, exposure to per- and polyfluoroalkyl substances (PFAS), a group of synthetic chemicals notorious for their environmental persistence, has been shown to pose increased health risks. Despite that some PFAS were reported to have e...
Breast cancer ranks as the second leading cause of death among women, but early screening and self-awareness can help prevent it. Hormone therapy drugs that target estrogen levels offer potential treatments. However, conventional drug discovery entai...
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