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Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first…

Machine Learning · Computer Science 2021-11-03 Jianyuan Deng , Zhibo Yang , Iwao Ojima , Dimitris Samaras , Fusheng Wang

As a promising tool to navigate in the vast chemical space, artificial intelligence (AI) is leveraged for drug design. From the year 2017 to 2021, the number of applications of several recent AI models (i.e. graph neural network (GNN),…

Quantitative Methods · Quantitative Biology 2021-10-13 Yi Zhang

Real-world data (RWD) and real-world evidence (RWE) have been increasingly used in medical product development and regulatory decision-making, especially for rare diseases. After outlining the challenges and possible strategies to address…

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Artificial Intelligence · Computer Science 2023-07-14 Catrin Hasselgren , Tudor I. Oprea

Applications of artificial intelligence (AI) in drug development continue to increase at a rapid pace. Regulatory authorities have provided increasingly clear perspectives on the use of AI in regulated applications, including recent draft…

Applications · Statistics 2026-05-25 Aaron M. Smith , Tala Fakhouri , Run Zhuang , Jonathan R. Walsh

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Drug addiction is a complex and pervasive global challenge that continues to pose significant public health concerns. Traditional approaches to anti-addiction drug discovery have struggled to deliver effective therapeutics, facing high…

Biomolecules · Quantitative Biology 2025-02-11 Dong Chen , Jian Jiang , Zhe Su , Guo-Wei Wei

In the pharmaceutical industry, the use of artificial intelligence (AI) has seen consistent growth over the past decade. This rise is attributed to major advancements in statistical machine learning methodologies, computational capabilities…

Methodology · Statistics 2023-12-01 Yuhan Li , Hongtao Zhang , Keaven Anderson , Songzi Li , Ruoqing Zhu

This paper examines how pharmaceutical Artificial Intelligence advancements may affect the development of new drugs in the coming years. The question was answered by reviewing a rich body of source material, including industry literature,…

Computers and Society · Computer Science 2021-07-09 Adam Zielinski

Drug repurposing is an effective strategy to identify new uses for existing drugs, providing the quickest possible transition from bench to bedside. Existing methods for drug repurposing that mainly focus on pre-clinical information may…

Applications · Statistics 2021-04-14 Ruoqi Liu , Lai Wei , Ping Zhang

Introduction: Artificial intelligence (AI) is exhibiting tremendous potential to reduce the massive costs and long timescales of drug discovery. There are however important challenges currently limiting the impact and scope of AI models.…

Other Quantitative Biology · Quantitative Biology 2024-09-25 Ghita Ghislat , Saiveth Hernandez-Hernandez , Chayanit Piyawajanusorn , Pedro J. Ballester

Developing drugs for rare diseases presents unique challenges from a statistical perspective. These challenges may include slowly progressive diseases with unmet medical needs, poorly understood natural history, small population size,…

Artificial intelligence (AI) has the potential to revolutionize the drug discovery process, offering improved efficiency, accuracy, and speed. However, the successful application of AI is dependent on the availability of high-quality data,…

Randomized controlled trials (RCTs) have been the cornerstone of clinical evidence; however, their cost, duration, and restrictive eligibility criteria limit power and external validity. Studies using real-world data (RWD), historically…

Methodology · Statistics 2025-11-26 Shu Yang , Margaret Gamalo , Haoda Fu

Traditional drug discovery is a long, expensive, and complex process. Advances in Artificial Intelligence (AI) and Machine Learning (ML) are beginning to change this narrative. Here, we provide a comprehensive overview of different AI and…

Artificial Intelligence · Computer Science 2024-11-12 Khartik Uppalapati , Eeshan Dandamudi , S. Nick Ice , Gaurav Chandra , Kirsten Bischof , Christian L. Lorson , Kamal Singh

In the past, the development of vaccines and immunotherapeutics relied heavily on trial-and-error experimentation and extensive in vivo testing, often requiring years of pre-clinical and clinical trials. Today, artificial intelligence (AI)…

Artificial Intelligence · Computer Science 2025-06-17 Elhoucine Elfatimi , Yassir Lekbach , Swayam Prakash , Lbachir BenMohamed

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

Machine Learning · Computer Science 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

Rapid advances of hardware-based technologies during the past decades have opened up new possibilities for Life scientists to gather multimodal data in various application domains (e.g., Omics, Bioimaging, Medical Imaging, and…

Machine Learning · Computer Science 2018-01-09 Mufti Mahmud , M. Shamim Kaiser , Amir Hussain , Stefano Vassanelli

This paper systematically reviews recent advances in artificial intelligence (AI), with a particular focus on machine learning (ML), across the entire drug discovery pipeline. Due to the inherent complexity, escalating costs, prolonged…

Artificial Intelligence · Computer Science 2025-07-08 Junwei Su , Cheng Xin , Ao Shang , Shan Wu , Zhenzhen Xie , Ruogu Xiong , Xiaoyu Xu , Cheng Zhang , Guang Chen , Yau-Tuen Chan , Guoyi Tang , Ning Wang , Yong Xu , Yibin Feng

Artificial intelligence (AI) and machine learning (ML) have made tremendous advancements in the past decades. From simple recommendation systems to more complex tumor identification systems, AI/ML systems have been utilized in a plethora of…

Computers and Society · Computer Science 2025-02-07 Atul Rawal , Katie Johnson , Curtis Mitchell , Michael Walton , Diamond Nwankwo
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