AI-Driven Discovery Pipeline Identifies Carvedilol as a Novel Partial Agonist of THRβ

Journal of Chemical Information and Modeling · 2026-10-23 · 期刊论文

Abstract Thyroid hormone receptor beta (THRβ) is a key therapeutic target for metabolic dysfunction-associated steatotic liver disease and dyslipidemia, yet the discovery of structurally diverse agonists remains challenging. Here, we developed an AI-driven hierarchical drug discovery framework integrating graph neural network (GNN)-based virtual screening, structure-based modeling, and multilevel biological validatio…

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Shuai Han, Chaochun Wei, Han Ju 等

本文摘自《每日前沿研究简报 · 2026-10-25》「化学信息 / 药物发现」。本内容仅用于研究信息整理与科普交流，不构成医疗建议。