人工智能驱动的药物发现使用上下文感知混合模型来优化药物向相互作用
Ajay Kumar1,2, Shashi Kant Gupta1,3, SeongKi Kim4
1Lincoln University College, Petaling Jaya, Malaysia.
Scientific reports
|October 13, 2025
概括
一个新的上下文感知混合殖民地优化后勤森林 (CA-HACO-LF) 模型通过准确预测药物向相互作用来改善药物发现. 这种人工智能方法增强了候选人选择,减少了制药研究中的成本和开发时间.
科学领域:
- 计算化学和化学信息学
- 人工智能在药物发现中的作用
- 生物信息学和计算生物学
背景情况:
- 药物发现是一个复杂,昂贵和耗时的过程,失败率很高.
- 识别合适的候选药物和预测药物向相互作用仍然是一个重大挑战.
- 现有的预测模型往往缺乏有效的药物发现所需的准确性和适应性.
研究的目的:
- 为增强药物向相互作用预测提出一种新的上下文感知混合殖民地优化后勤森林 (CA-HACO-LF) 模型.
- 提高药物药物发现管道中候选人选择的准确性和效率.
- 利用人工智能和机器学习技术优化药物发现过程.
主要方法:
- 使用Kaggle数据集,其中包含超过11000种药物细节.
- 应用文本规范化,停止词删除,令牌化和 lemmatization 数据预处理.
- 在特征提取和语义相关性评估中使用N-grams和Cosine相似性.
- 集成殖民地优化 (ACO) 与随机森林 (RF) 和后勤回归 (LR) 进行分类.
主要成果:
- 该CA-HACO-LF模型在预测药物向相互作用方面取得了卓越的表现.
- 证明了高精度 (0.986%),精度,回忆,F1分数和科恩的卡帕.
- 在多个评估指标中表现优于现有方法,包括RMSE,AUC-ROC,MSE和MAE.
结论:
- CA-HACO-LF模型在人工智能驱动的药物发现方面取得了重大进展.
- 情境感知学习提高了模型的适应性和预测能力.
- 这种方法有望加速有效的候选药物的识别,并优化药物开发管道.
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