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人工智能:天然产物药物发现的虚拟化学家。

Artifical intelligence: a virtual chemist for natural product drug discovery.

机构信息

Department of Chemistry, University of Petroleum and Energy Studies, Dehradun, Uttarakhand, India.

Department of Pharmaceutical Chemistry, Dolphin(PG) Institute of Biomedical and Natural Sciences, Dehradun, Uttarakhand, India.

出版信息

J Biomol Struct Dyn. 2024 Apr;42(7):3826-3835. doi: 10.1080/07391102.2023.2216295. Epub 2023 May 26.

Abstract

Nature is full of a bundle of medicinal substances and its product perceived as a prerogative structure to collaborate with protein drug targets. The natural product's (NPs) structure heterogeneity and eccentric characteristics inspired scientists to work on natural product-inspired medicine. To gear NP drug-finding artificial intelligence (AI) to confront and excavate unexplored opportunities. Natural product-inspired drug discoveries based on AI to act as an innovative tool for molecular design and lead discovery. Various models of machine learning produce quickly synthesizable mimetics of the natural products templates. The invention of novel natural products mimetics by computer-assisted technology provides a feasible strategy to get the natural product with defined bio-activities. AI's hit rate makes its high importance by improving trail patterns such as dose selection, trail life span, efficacy parameters, and biomarkers. Along these lines, AI methods can be a successful tool in a targeted way to formulate advanced medicinal applications for natural products. 'Prediction of future of natural product based drug discovery is not magic, actually its artificial intelligence'Communicated by Ramaswamy H. Sarma.

摘要

自然界充满了许多药用物质,其产物被认为是与蛋白质药物靶点合作的特权结构。天然产物(NPs)的结构异质性和古怪特征激发了科学家们从事天然产物启发的药物研究。为了使基于人工智能(AI)的 NP 药物发现能够应对和挖掘未开发的机会。基于 AI 的天然产物启发的药物发现可以作为分子设计和先导发现的创新工具。各种机器学习模型可以快速合成天然产物模板的类似物。通过计算机辅助技术发明新型天然产物类似物为获得具有明确生物活性的天然产物提供了一种可行的策略。人工智能的命中率通过提高试验模式(如剂量选择、试验寿命、疗效参数和生物标志物)来提高其重要性。基于这些方法,人工智能可以成为一种有针对性的成功工具,为天然产物的高级药用应用制定方案。“基于天然产物的药物发现的未来预测并非魔法,实际上是人工智能”,由拉玛斯瓦米·H·萨尔马传达。

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