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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

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

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

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

Discovering new medicines is the hallmark of human endeavor to live a better and longer life. Yet the pace of discovery has slowed down as we need to venture into more wildly unexplored biomedical space to find one that matches today's high…

Artificial Intelligence · Computer Science 2022-02-16 Tri Minh Nguyen , Thin Nguyen , Truyen Tran

Digital twins are virtual replicas of physical entities and are poised to transform personalized medicine through the real-time simulation and prediction of human physiology. Translating this paradigm from engineering to biomedicine…

Drug development is an expensive and time-consuming process where thousands of chemical compounds are being tested in order to find those possessing drug-like properties while being safe and effective. One of key parts of the early drug…

Quantitative Methods · Quantitative Biology 2022-02-15 Josip Mesarić

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number…

Artificial Intelligence · Computer Science 2020-07-03 José Jiménez-Luna , Francesca Grisoni , Gisbert Schneider

Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules…

Biomolecules · Quantitative Biology 2022-12-29 Rıza Özçelik , Derek van Tilborg , José Jiménez-Luna , Francesca Grisoni

The objective of personalized medicine is to tailor interventions to an individual patient's unique characteristics. A key technology for this purpose involves medical digital twins, computational models of human biology that can be…

Quantitative Methods · Quantitative Biology 2024-03-22 Lucas Böttcher , Luis L. Fonseca , Reinhard C. Laubenbacher

Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…

Software Engineering · Computer Science 2025-04-02 Yao Fehlis , Paul Mandel , Charles Crain , Betty Liu , David Fuller

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

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,…

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

Research around AI for Science has seen significant success since the rise of deep learning models over the past decade, even with longstanding challenges such as protein structure prediction. However, this fast development inevitably made…

Artificial Intelligence · Computer Science 2022-12-27 Kieran Didi , Matej Zečević

Digital pathology is not only one of the most promising fields of diagnostic medicine, but at the same time a hot topic for fundamental research. Digital pathology is not just the transfer of histopathological slides into digital…

Artificial Intelligence · Computer Science 2017-12-20 Andreas Holzinger , Bernd Malle , Peter Kieseberg , Peter M. Roth , Heimo Müller , Robert Reihs , Kurt Zatloukal

The integration of artificial intelligence [AI] into clinical trials has revolutionized the process of drug development and personalized medicine. Among these advancements, deep learning and predictive modelling have emerged as…

Machine Learning · Computer Science 2024-12-11 Sydney Anuyah , Mallika K Singh , Hope Nyavor

Remarkable success of modern image-based AI methods and the resulting interest in their applications in critical decision-making processes has led to a surge in efforts to make such intelligent systems transparent and explainable. The need…

Artificial Intelligence · Computer Science 2020-11-30 Adriano Lucieri , Muhammad Naseer Bajwa , Andreas Dengel , Sheraz Ahmed
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