Author

Wenhai Huang

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Open access Jul 2026

Discovery of Novel AURKA Inhibitors for Triple-Negative Breast Cancer (TNBC) Therapy via a Hybrid Virtual Screening Pipeline, Biological Evaluation and Molecular Dynamics Simulation

A cascaded AI-driven virtual screening pipeline is developed, integrating sequence-based affinity prediction, equivariant deep learning docking (KarmaDock), and geometric rescoring (DeepDock) to identify novel AURKA inhibitor candidates.

Pei Liu, Yanqing Liu, Xin Zhang et al. · ACS Omega · 0 citations