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PKSmart:一个开源的计算模型,用于预测小分子静脉注射药理学

Srijit Seal1,2, Maria-Anna Trapotsi3, Manas Mahale4

  • 1Imaging Platform, Broad Institute of MIT and Harvard, Cambridge, MA, USA. srijit@understanding.bio.

Journal of cheminformatics
|September 27, 2025
PubMed
概括

我们开发了机器学习模型,使用分子结构和动物数据来预测人类的药理动力学 (PK) 参数. 我们免费提供的PKSmart工具和开源模型与药物发现的行业标准预测相匹配.

关键词:
适用性领域 适用性领域生物活性 生物活性清除许可证的情况.机器学习是机器学习.药物动力学参数 药物动力学参数有毒性 有毒性分发的数量分布的数量.

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Pharmacokinetic Models: Comparison and Selection Criterion

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