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Updated: Jan 24, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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对于凝血因子X抑制剂的可解释机器学习驱动的QSAR建模:从分子描述器到预测功效的分子描述器.

Ali Onur Kaya1

  • 1Radiotherapy Department, Vocational School of Health Service, Akdeniz University, 07070, Antalya, Turkey. alionurkaya@akdeniz.edu.tr.

Journal of computer-aided molecular design
|January 22, 2026
PubMed
概括

研究人员开发了一种机器学习模型,以预测小分子向凝血因子X (FXa) 的有效性. 这种可解释的QSAR框架有助于设计更安全,更有选择性的FXa抑制剂.

关键词:
抗凝固药物发现的新发现适用性领域 适用性领域凝血因子X X凝血因子额外的树木回归器机器学习 机器学习分子描述器 分子描述器在QSAR建模中使用QSAR模型.在SHAP分析中,我们分析了SHAP.在XGBoostClassifier中,我们使用了XGBoostClassifier.在 pKi 预测预测.

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