{"title":"人工智能在肺癌药物发现QSAR建模中的最新进展。","authors":"Deepanshi Chaudhary, Chakresh Kumar Jain","doi":"10.2174/0115680266391548250930172321","DOIUrl":null,"url":null,"abstract":"<p><p>Lung cancer continues to be a leading cause of cancer-related mortality worldwide, underscoring the urgency for innovative and targeted drug discovery strategies. This review critically explores the role of Quantitative Structure-Activity Relationship (QSAR) modelling, particularly its integration with artificial intelligence (AI), in accelerating the identification and optimization of lung cancer therapeutics. Recent progress in multi-target approaches, machine learning (ML) algorithms with mathematical representations, and molecular descriptor engineering has been analyzed, with a special focus on clinical translations. Rather than offering a generic overview, we evaluate how AI-powered QSAR addresses key bottlenecks in drug development, such as data imbalance, model interpretability, and ADMET prediction failures. Notable case studies are examined to highlight translational success stories in lung cancer-specific pathways. This review offers a cohesive synthesis of current advancements, identifies critical gaps and limitations, and proposes future directions for enhancing the real-world applications of QSAR methodologies in oncological drug discovery.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":3.3000,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Current Updates on Recent Developments in Artificial Intelligence in QSAR Modelling for Drug Discovery against Lung Cancer.\",\"authors\":\"Deepanshi Chaudhary, Chakresh Kumar Jain\",\"doi\":\"10.2174/0115680266391548250930172321\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Lung cancer continues to be a leading cause of cancer-related mortality worldwide, underscoring the urgency for innovative and targeted drug discovery strategies. This review critically explores the role of Quantitative Structure-Activity Relationship (QSAR) modelling, particularly its integration with artificial intelligence (AI), in accelerating the identification and optimization of lung cancer therapeutics. Recent progress in multi-target approaches, machine learning (ML) algorithms with mathematical representations, and molecular descriptor engineering has been analyzed, with a special focus on clinical translations. Rather than offering a generic overview, we evaluate how AI-powered QSAR addresses key bottlenecks in drug development, such as data imbalance, model interpretability, and ADMET prediction failures. Notable case studies are examined to highlight translational success stories in lung cancer-specific pathways. This review offers a cohesive synthesis of current advancements, identifies critical gaps and limitations, and proposes future directions for enhancing the real-world applications of QSAR methodologies in oncological drug discovery.</p>\",\"PeriodicalId\":11076,\"journal\":{\"name\":\"Current topics in medicinal chemistry\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2025-10-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current topics in medicinal chemistry\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/0115680266391548250930172321\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current topics in medicinal chemistry","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/0115680266391548250930172321","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
Current Updates on Recent Developments in Artificial Intelligence in QSAR Modelling for Drug Discovery against Lung Cancer.
Lung cancer continues to be a leading cause of cancer-related mortality worldwide, underscoring the urgency for innovative and targeted drug discovery strategies. This review critically explores the role of Quantitative Structure-Activity Relationship (QSAR) modelling, particularly its integration with artificial intelligence (AI), in accelerating the identification and optimization of lung cancer therapeutics. Recent progress in multi-target approaches, machine learning (ML) algorithms with mathematical representations, and molecular descriptor engineering has been analyzed, with a special focus on clinical translations. Rather than offering a generic overview, we evaluate how AI-powered QSAR addresses key bottlenecks in drug development, such as data imbalance, model interpretability, and ADMET prediction failures. Notable case studies are examined to highlight translational success stories in lung cancer-specific pathways. This review offers a cohesive synthesis of current advancements, identifies critical gaps and limitations, and proposes future directions for enhancing the real-world applications of QSAR methodologies in oncological drug discovery.
期刊介绍:
Current Topics in Medicinal Chemistry is a forum for the review of areas of keen and topical interest to medicinal chemists and others in the allied disciplines. Each issue is solely devoted to a specific topic, containing six to nine reviews, which provide the reader a comprehensive survey of that area. A Guest Editor who is an expert in the topic under review, will assemble each issue. The scope of Current Topics in Medicinal Chemistry will cover all areas of medicinal chemistry, including current developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, compound diversity measurements, drug absorption, drug distribution, metabolism, new and emerging drug targets, natural products, pharmacogenomics, and structure-activity relationships. Medicinal chemistry is a rapidly maturing discipline. The study of how structure and function are related is absolutely essential to understanding the molecular basis of life. Current Topics in Medicinal Chemistry aims to contribute to the growth of scientific knowledge and insight, and facilitate the discovery and development of new therapeutic agents to treat debilitating human disorders. The journal is essential for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important advances.