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深度学习与强度和ADME预测中的古典方法:来自计算盲人挑战的见解
Yaëlle Fischer1, Thibaud Southiratn1, Dhoha Triki2
1Department of Computational Chemistry, Novalix, 16 rue d'Ankara, 67000 Strasbourg, France.
Journal of chemical information and modeling
|December 1, 2025
概括
人工智能和深度学习在预测ADME配置文件方面显示出显著的改进,优于经典方法. 经典方法在药物发现中对化合物功效预测仍然具有竞争力.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 医学中的人工智能
背景情况:
- 预测化合物功效和ADME概况对于成功的药物发现至关重要.
- 人工智能和深度学习对这些预测的经典方法的有效性尚未得到充分证实.
- ASAP-Polaris-OpenADMET抗病毒挑战为评估预测模型提供了一个基准.
研究的目的:
- 将人工智能和深度学习与预测化合物功率和ADME的经典方法进行比较.
- 在一个大规模的计算挑战中分析高性能模型的性能.
- 确定在药物发现中建立强大的预测模型的关键因素.
主要方法:
- 从ASAP-Polaris-OpenADMET抗病毒挑战中对建模策略的回顾性分析.
- 严格的统计基准测试经典,传统的机器学习和深度学习算法.
- 利用公共数据集和功能增强来提高模型性能.
主要成果:
- 深度学习模型在ADME预测方面显著超过了传统的机器学习.
- 经典方法在预测化合物功效方面仍然具有高度竞争力.
- 在SARS-CoV-2 Mpro和聚合ADME的pIC50预测中取得的最佳表现.
结论:
- 人工智能和深度学习为ADME预测提供了显著的优势,补充了强度的经典方法.
- 数据策划和功能增强对于开发有效的预测模型至关重要.
- 未来的机会包括整合结构导向建模,以增强计算药物发现.
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