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Updated: Jun 9, 2026

NMR-Based Activity Assays for Determining Compound Inhibition, IC50 Values, Artifactual Activity, and Whole-Cell Activity of Nucleoside Ribohydrolases
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虚拟查方法的比较数据分析,用于预测尿素抑制活性

Elizabeth Valdés-Muñoz1,2, Gabriel J Olguín-Orellana3, Sofía E Ríos-Rozas2

  • 1Doctorate in Translational Biotechnology, Center for Biotechnology of Natural Resources, Universidad Catolica del Maule, Talca 3480094, Chile.

ACS omega
|November 3, 2025
PubMed
概括

这项研究通过比较对接和数据融合方法来优化基于结构的虚拟选 (SBVS) 药物发现. 合并对接 (ED) 和分子力学/通用化天生的表面积 (MM-GBSA) 显示出最佳的化合物排名,最小的数据融合证明是最强大的.

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The one-compartment open model leverages urinary excretion data to estimate renal clearance, which gauges the kidney's capacity to expel a drug. This method offers several benefits, including directly measuring drug elimination and assessing the kidney's contribution to overall drug clearance. However, this approach has limitations. It assumes sole renal excretion of the drug, which is not true for all drugs. Accurate urinary excretion and plasma drug concentration measurement can also be...
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