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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

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

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*

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

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

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Machine Learning · Computer Science 2022-08-09 Benedek Rozemberczki , Anna Gogleva , Sebastian Nilsson , Gavin Edwards , Andriy Nikolov , Eliseo Papa

We investigate molecular mechanisms of resistant or sensitive response of cancer drug combination therapies in an inductive and interpretable manner. Though deep learning algorithms are widely used in the drug synergy prediction problem, it…

Machine Learning · Computer Science 2021-05-18 Zehao Dong , Heming Zhang , Yixin Chen , Fuhai Li

Chemotherapeutic response of cancer cells to a given compound is one of the most fundamental information one requires to design anti-cancer drugs. Recent advances in producing large drug screens against cancer cell lines provided an…

Genomics · Quantitative Biology 2018-07-17 Mehmet Tan , Ozan Fırat Özgül , Batuhan Bardak , Işıksu Ekşioğlu , Suna Sabuncuoğlu

Motivation: Combination therapies have been widely used to treat cancers. However, it is cost- and time-consuming to experimentally screen synergistic drug pairs due to the enormous number of possible drug combinations. Thus, computational…

Quantitative Methods · Quantitative Biology 2020-09-17 Zexuan Sun , Shujun Huang , Peiran Jiang , Pingzhao Hu

Drug combination therapy is a powerful solution for the treatment of complex disease such as cancers due to its capability of therapeutic efficacy and reducing side effects. Nevertheless, it is very difficult to screen all drug combinations…

Computational Engineering, Finance, and Science · Computer Science 2023-09-25 Jie Hu

The study of high-throughput genomic profiles from a pharmacogenomics viewpoint has provided unprecedented insights into the oncogenic features modulating drug response. A recent screening of ~1,000 cancer cell lines to a collection of…

Cancer claims millions of lives yearly worldwide. While many therapies have been made available in recent years, by in large cancer remains unsolved. Exploiting computational predictive models to study and treat cancer holds great promise…

Quantitative Methods · Quantitative Biology 2022-11-22 Alexander Partin , Thomas S. Brettin , Yitan Zhu , Oleksandr Narykov , Austin Clyde , Jamie Overbeek , Rick L. Stevens

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

Drug synergy arises when the combined impact of two drugs exceeds the sum of their individual effects. While single-drug effects on cell lines are well-documented, the scarcity of data on drug synergy, considering the vast array of…

Quantitative Methods · Quantitative Biology 2024-04-29 Kyriakos Schwarz , Alicia Pliego-Mendieta , Amina Mollaysa , Lara Planas-Paz , Chantal Pauli , Ahmed Allam , Michael Krauthammer

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

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance.…

Computational Engineering, Finance, and Science · Computer Science 2024-11-26 Jiawei Wu , Jun Wen , Mingyuan Yan , Anqi Dong , Shuai Gao , Ren Wang , Can Chen

Synergistic drug combinations provide huge potentials to enhance therapeutic efficacy and to reduce adverse reactions. However, effective and synergistic drug combination prediction remains an open question because of the unknown causal…

Quantitative Methods · Quantitative Biology 2023-08-24 Zehao Dong , Heming Zhang , Yixin Chen , Philip R. O. Payne , Fuhai Li

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

In the treatment of complex diseases, treatment regimens using a single drug often yield limited efficacy and can lead to drug resistance. In contrast, combination drug therapies can significantly improve therapeutic outcomes through…

Machine Learning · Computer Science 2026-04-24 Jiyan Song , Wenyang Wang , Chengcheng Yan , Zhiquan Han , Feifei Zhao
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