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Drug repurposing identifies new therapeutic uses for existing drugs, reducing the time and costs compared to traditional de novo drug discovery. Most existing drug repurposing studies using real-world patient data often treat the entire…

Machine Learning · Computer Science 2024-12-31 Seungyeon Lee , Ruoqi Liu , Feixiong Cheng , Ping Zhang

Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

Machine Learning · Computer Science 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Drug development is time-consuming and expensive. Repurposing existing drugs for new therapies is an attractive solution that accelerates drug development at reduced experimental costs, specifically for Coronavirus Disease 2019 (COVID-19),…

Biomolecules · Quantitative Biology 2022-02-11 Xiaoqin Pan , Xuan Lin , Dongsheng Cao , Xiangxiang Zeng , Philip S. Yu , Lifang He , Ruth Nussinov , Feixiong Cheng

Drug repurposing has attracted increasing attention from both the pharmaceutical industry and the research community. Many existing computational drug repurposing methods rely on preclinical data (e.g., chemical structures, drug targets),…

Quantitative Methods · Quantitative Biology 2020-07-28 Qianlong Wen , Ruoqi Liu , Ping Zhang

Drug repurposing (or repositioning) is the process of finding new therapeutic uses for drugs already approved by drug regulatory authorities (e.g., the Food and Drug Administration (FDA) and Therapeutic Goods Administration (TGA)) for other…

Artificial Intelligence · Computer Science 2023-06-27 Chaarvi Bansal , Rohitash Chandra , Vinti Agarwal , P. R. Deepa

Increasing emphasis on the use of real-world evidence (RWE) to support clinical policy and regulatory decision-making has led to a proliferation of guidance, advice, and frameworks from regulatory agencies, academia, professional societies,…

Drug repositioning (DR) refers to identification of novel indications for the approved drugs. The requirement of huge investment of time as well as money and risk of failure in clinical trials have led to surge in interest in drug…

Computation and Language · Computer Science 2017-05-23 Sahil Manchanda , Ashish Anand

In recent decades, traditional drug research and development have been facing challenges such as high cost, long timelines, and high risks. To address these issues, many computational approaches have been suggested for predicting the…

Quantitative Methods · Quantitative Biology 2023-09-13 Chunyan Ao , Zhichao Xiao , Lixin Guan , Liang Yu

Clinical diagnosis is a highly specialized discipline requiring both domain expertise and strict adherence to rigorous guidelines. While current AI-driven medical research predominantly focuses on knowledge graphs or natural text…

Machine Learning · Computer Science 2025-12-12 Haolin Li , Tianjie Dai , Zhe Chen , Siyuan Du , Jiangchao Yao , Ya Zhang , Yanfeng Wang

The computational drug repositioning aims to discover new uses for marketed drugs, which can accelerate the drug development process and play an important role in the existing drug discovery system. However, the number of validated…

Machine Learning · Computer Science 2022-06-02 Xinxing Yang , Genke Yang , Jian Chu

Causal inference from observation data is a core problem in many scientific fields. Here we present a general supervised deep learning framework that infers causal interactions by transforming the input vectors to an image-like…

Machine Learning · Computer Science 2020-11-26 Ye Yuan , Xueying Ding , Ziv Bar-Joseph

The automation of the medical evidence acquisition and diagnosis process has recently attracted increasing attention in order to reduce the workload of doctors and democratize access to medical care. However, most works proposed in the…

Computation and Language · Computer Science 2022-10-14 Arsene Fansi Tchango , Rishab Goel , Julien Martel , Zhi Wen , Gaetan Marceau Caron , Joumana Ghosn

Recent years have seen rapid progress at the intersection between causality and machine learning. Motivated by scientific applications involving high-dimensional data, in particular in biomedicine, we propose a deep neural architecture for…

Machine Learning · Computer Science 2022-12-12 Kai Lagemann , Christian Lagemann , Bernd Taschler , Sach Mukherjee

Drug development is a very costly and lengthy process, while repositioned or repurposed drugs could be brought into clinical practice within a shorter time-frame and at a much reduced cost. The past decade has observed a massive growth in…

Genomics · Quantitative Biology 2019-11-14 Alexandria Lau , Hon-Cheong So

Drug repurposing has historically been an economically infeasible process for identifying novel uses for abandoned drugs. Modern machine learning has enabled the identification of complex biochemical intricacies in candidate drugs; however,…

Machine Learning · Computer Science 2025-09-16 Luke Delzer , Robert Kroleski , Ali K. AlShami , Jugal Kalita

With the advancements in computer technology, there is a rapid development of intelligent systems to understand the complex relationships in data to make predictions and classifications. Artificail Intelligence based framework is rapidly…

Machine Learning · Computer Science 2021-07-30 G Jignesh Chowdary , Suganya G , Premalatha M , Asnath Victy Phamila Y , Karunamurthy K

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

Machine Learning · Computer Science 2018-12-05 Yilong Yang , Zhuyifan Ye , Yan Su , Qianqian Zhao , Xiaoshan Li , Defang Ouyang

Minimizing adverse reactions caused by drug-drug interactions has always been a momentous research topic in clinical pharmacology. Detecting all possible interactions through clinical studies before a drug is released to the market is a…

Artificial Intelligence · Computer Science 2018-03-13 Meng Wang

Repurposing existing drugs to treat new diseases is a cost-effective alternative to de novo drug development, but there are millions of potential drug-disease combinations to be considered with only a small fraction being viable. In silico…

Quantitative Methods · Quantitative Biology 2025-10-24 Austin Polanco , M. E. J. Newman

Drug-target interaction (DTI) prediction is a challenging, albeit essential task in drug repurposing. Learning on graph models have drawn special attention as they can significantly reduce drug repurposing costs and time commitment.…

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