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Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

Combination therapies are often needed for effective clinical outcomes in the management of complex diseases, but presently they are generally based on empirical clinical experience. Here we suggest a novel application of search algorithms,…

Drug resistance is still a major challenge in cancer therapy. Drug combination is expected to overcome drug resistance. However, the number of possible drug combinations is enormous, and thus it is infeasible to experimentally screen all…

Genomics · Quantitative Biology 2018-11-20 Tianyu Zhang , Liwei Zhang , Philip R. O. Payne , Fuhai Li

In this mini-review, we explore the new prediction methods for drug combination synergy relying on high-throughput combinatorial screens. The fast progress of the field is witnessed in the more than thirty original machine learning methods…

Machine Learning · Computer Science 2024-04-16 Fatemeh Abbasi , Juho Rousu

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Machine Learning · Computer Science 2021-07-07 J. Wang , X. Liu , S. Shen , L. Deng , H. Liu*

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 combinations are frequently used for the treatment of cancer patients in order to increase efficacy, decrease adverse side effects, or overcome drug resistance. Given the enormous number of drug combinations, it is cost- and…

Molecular Networks · Quantitative Biology 2021-02-18 Peiran Jiang , Shujun Huang , Zhenyuan Fu , Zexuan Sun , Ted M. Lakowski , Pingzhao Hu

One of the promising methods for the treatment of complex diseases such as cancer is combinational therapy. Due to the combinatorial complexity, machine learning models can be useful in this field, where significant improvements have…

Machine Learning · Computer Science 2020-01-08 Işıksu Ekşioğlu , Mehmet Tan

Drug combination therapies have shown promising therapeutic efficacy in complex diseases and have demonstrated the potential to reduce drug resistance. However, the huge number of possible drug combinations makes it difficult to screen them…

Machine Learning · Computer Science 2025-01-15 XinXin Ge , Yi-Ting Lee , Shan-Ju Yeh

Personalizing combination therapies in oncology requires navigating an immense space of possible drug and dose combinations, a task that remains largely infeasible through exhaustive experimentation. Recent developments in patient-derived…

Machine Learning · Computer Science 2025-09-10 Antoine de Mathelin , Christopher Tosh , Wesley Tansey

Predicting synergistic drug combinations can help accelerate discovery of cancer treatments, particularly therapies personalized to a patient's specific tumor via biopsied cells. In this paper, we propose a novel setting and models for…

Artificial Intelligence · Computer Science 2023-10-26 Carl Edwards , Aakanksha Naik , Tushar Khot , Martin Burke , Heng Ji , Tom Hope

Motivation: Drug combination is a sensible strategy for disease treatment by improving the efficacy and reducing concomitant side effects. Due to the large number of possible combinations among candidate compounds, exhaustive screening is…

Quantitative Methods · Quantitative Biology 2020-02-26 Liang Yu , Mingfei Xia , Lin Gao

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

Extracting associations that recur across multiple studies while controlling the false discovery rate is a fundamental challenge. Here, we consider an extension of Efron's single-study two-groups model to allow joint analysis of multiple…

Methodology · Statistics 2019-01-14 David Amar , Ron Shamir , Daniel Yekutieli

Computational methods in drug repositioning can help to conserve resources. In particular, methods based on biological networks are showing promise. Considering only the network topology and knowledge on drug target genes is not sufficient…

Molecular Networks · Quantitative Biology 2025-04-02 Atte Aalto , La Mi , Diego A. Blanco-Mora , Jorge Goncalves

We address the problem of retrieving relevant experiments given a query experiment, motivated by the public databases of datasets in molecular biology and other experimental sciences, and the need of scientists to relate to earlier work on…

Machine Learning · Statistics 2014-03-10 Ritabrata Dutta , Sohan Seth , Samuel Kaski

The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform datasets. Rather than arbitrarily selecting compounds, we…

Soft Condensed Matter · Physics 2019-09-11 Christian Hoffmann , Roberto Menichetti , Kiran H. Kanekal , Tristan Bereau

Drug combinations play an important role in therapeutics due to its better efficacy and reduced toxicity. Recent approaches have applied machine learning to identify synergistic combinations for cancer, but they are not applicable to new…

Biomolecules · Quantitative Biology 2020-12-01 Wengong Jin , Regina Barzilay , Tommi Jaakkola

Drug combination refers to the use of two or more drugs to treat a specific disease at the same time. It is currently the mainstream way to treat complex diseases. Compared with single drugs, drug combinations have better efficacy and can…

Quantitative Methods · Quantitative Biology 2024-10-15 Xinxing Yang , Jiachen Li , Xiao Kang , Guojin Pei , Keyu Liu , Genke Yang , Jian Chu

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great…

Machine Learning · Computer Science 2023-03-07 Wenhao Hu , Yingying Liu , Xuanyu Chen , Wenhao Chai , Hangyue Chen , Hongwei Wang , Gaoang Wang
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