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"DompeKeys":一组基于子结构的新型描述符,用于高效的化学空间绘图,机器学习模型的开发和结构解释,以及大型数据库的索引

Candida Manelfi1, Valerio Tazzari1, Filippo Lunghini1

  • 1EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.

Journal of cheminformatics
|February 23, 2024
PubMed
概括

一套新的化学描述符,DompeKeys (DK),有效地编码药物发现的分子结构. 这些描述符使数据库搜索更快,并改善了机器学习对化合物活性和代谢的预测.

关键词:
人工智能的人工智能是人工智能.化学模式搜索 化学模式搜索化学空间 化学空间药物设计 药物设计药物代谢药物代谢机器学习 机器学习聪明的人是聪明的.架构分析 架构分析

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