推进药物不良反应预测,使用深度化学语言模型进行药物安全性评估
Jinzhu Lin1, Yujie He1, Chengxiang Ru1
1College of Chemistry, Sichuan University, Chengdu 610064, China.
International journal of molecular sciences
|April 27, 2024
概括
这项研究介绍了MoLFormer-XL,这是一种用于预测药物不良反应 (ADRs) 的新AI模型. 它准确地预测了药物诱导的QT间隔延长,产性和狂肠分裂,改善了药物安全性评估.
科学领域:
- 计算化学是一种计算化学.
- 药理学 药理学是指药理学的学科.
- 人工智能在药物发现中的作用
背景情况:
- 准确预测药物不良反应 (ADR) 对药物安全至关重要.
- 预先训练的深度化学语言模型显示出预测分子性质的潜力.
- 这些模型在预测特异性ADR方面的有效性尚未得到充分研究.
研究的目的:
- 开发和评估MoLFormer-XL,一种用于ADR预测的新型预训模型.
- 评估该模型在预测药物诱导的QT间隔延长 (DIQT),产性 (DIT) 和体溶解 (DIR) 的性能.
- 为了确定与特定的ADRs相关的分子子结构.
主要方法:
- 使用了MoLFormer-XL,这是一个预训练的模型,编码了来自正规SMILES的分子特征.
- 集成了MoLFormer-XL与基于CNN的模型来预测DIQT,DIT和DIR.
- 分析学习的线性注意力图,以确定与ADR相关的化学子结构.
主要成果:
- 在预测DIQT,DIT和DIR方面,MoLFormer-XL显著优于传统模型.
- 该模型在识别特定的ADR方面表现强.
- 学习注意力地图确定了氨基,酒精,乙烯和芳香化合物作为与研究的副作用相关的关键子结构.
结论:
- MoLFormer-XL提供了一种强大的方法来预测特定的ADR.
- 这些发现可以通过早期识别潜在的安全责任来增强药物发现管道.
- 这项研究有助于减少由于安全问题而导致的药物消耗率.
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