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将深度学习QSPR模型调整为特定的药物发现项目

Andrin Fluetsch1, Elena Di Lascio1, Grégori Gerebtzoff1

  • 1Novartis Biomedical Research, Novartis Campus, Basel 4002, Switzerland.

Molecular pharmaceutics
|February 19, 2024
PubMed
概括

混合机器学习 (ML) 模型通过将一般化学知识与项目特定数据相结合来改善药物发现. 微调预训练模型显著提高了预测,即使数据有限.

关键词:
ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME深度学习是一种深度学习.域名适应 域名适应药物设计 药物设计地方模型 地方模型机器学习是机器学习.定量结构 - 属性关系 (QSPR)转移学习转移学习

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