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Updated: Feb 17, 2026

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効果的なADMETモデルの安定性と移転性を,量子力学記述子を追加することによって改善する

Ashmita Bose1, Gian-Luca R Anselmetti2, Matthias Degroote2

  • 1Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.

Journal of chemical information and modeling
|February 16, 2026
PubMed
まとめ

この研究は,量子力学 (QM) ディスクリプタが吸収,分布,代謝,排泄,毒性 (ADMET) などの薬物特性の予測を大幅に改善することを示しています. QM ディスクリプタは,初期トレーニングデータ化学空間の外にある分子を予測するのに特に価値があります.

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