人工智能药物发现：扩大传染病治疗的视野。

IF 3.8 2区医学 Q2 CHEMISTRY, MEDICINAL

ACS Infectious Diseases Pub Date : 2025-07-16 DOI:10.1021/acsinfecdis.5c00462

Marta Bon, Fraser Cunningham, Jyoti Chauhan, Brian Lu, Sid Jain, Brandon Probst, Ian Goodfellow, Alberto Bresciani

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引用次数: 0

摘要

传染病的药物发现和开发已经从表型筛选转变为理性设计，现在正在拥抱人工智能（AI）来加速和优化治疗开发。我们描述了我们使用人工智能来分析大量不同的数据集，以产生治疗假设并确定新的药物靶点。我们讨论了生成式设计、主动学习和自动化。最后，我们将介绍AI在开发中的使用。我们相信，通过人工智能和自动化解码生物学和产业化发现正在彻底改变药物发现，并有可能在传染病方面改善患者的治疗效果和全球健康效益。

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AI Drug Discovery: Expanding the Horizons of Infectious Disease Therapeutics.

Drug discovery and development for infectious diseases has transformed from phenotypic screening to rational design, and now embracing artificial intelligence (AI) to accelerate and optimize therapeutic development. We describe our use of AI to analyze vast and diverse data sets to generate therapeutic hypotheses and identify novel drug targets. We discuss generative design, active learning and automation. Finally we cover the use of AI in development. We believe that decoding biology and industrializing discovery through AI and automation is revolutionizing drug discovery in general, and has the potential to deliver improved patient outcomes and global health benefits in infectious diseases.

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来源期刊

ACS Infectious Diseases CHEMISTRY, MEDICINALINFECTIOUS DISEASES&nb-INFECTIOUS DISEASES

CiteScore

9.70

自引率

3.80%

发文量

213

期刊介绍： ACS Infectious Diseases will be the first journal to highlight chemistry and its role in this multidisciplinary and collaborative research area. The journal will cover a diverse array of topics including, but not limited to: * Discovery and development of new antimicrobial agents — identified through target- or phenotypic-based approaches as well as compounds that induce synergy with antimicrobials. * Characterization and validation of drug target or pathways — use of single target and genome-wide knockdown and knockouts, biochemical studies, structural biology, new technologies to facilitate characterization and prioritization of potential drug targets. * Mechanism of drug resistance — fundamental research that advances our understanding of resistance; strategies to prevent resistance. * Mechanisms of action — use of genetic, metabolomic, and activity- and affinity-based protein profiling to elucidate the mechanism of action of clinical and experimental antimicrobial agents. * Host-pathogen interactions — tools for studying host-pathogen interactions, cellular biochemistry of hosts and pathogens, and molecular interactions of pathogens with host microbiota. * Small molecule vaccine adjuvants for infectious disease. * Viral and bacterial biochemistry and molecular biology.