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The polypharmacy side effect prediction problem considers cases in which two drugs taken individually do not result in a particular side effect; however, when the two drugs are taken in combination, the side effect manifests. In this work,…

Databases · Computer Science 2018-10-23 Brandon Malone , Alberto García-Durán , Mathias Niepert

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Complex or co-existing diseases are commonly treated using drug combinations, which can lead to higher risk of adverse side effects. The detection of polypharmacy side effects is usually done in Phase IV clinical trials, but there are still…

Machine Learning · Statistics 2019-05-03 Andreea Deac , Yu-Hsiang Huang , Petar Veličković , Pietro Liò , Jian Tang

Assessing drug-target affinity is a critical step in the drug discovery and development process, but to obtain such data experimentally is both time consuming and expensive. For this reason, computational methods for predicting binding…

Machine Learning · Computer Science 2022-09-15 Elizaveta Vinogradova , Karina Pats , Ferdinand Molnár , Siamac Fazli

Over the years several studies have demonstrated the ability to identify potential drug-drug interactions via data mining from the literature (MEDLINE), electronic health records, public databases (Drugbank), etc. While each one of these…

Computers and Society · Computer Science 2015-07-21 Juan M. Banda , Tobias Kuhn , Nigam H. Shah , Michel Dumontier

Drug synergy, characterized by the amplified combined effect of multiple drugs, is critically important for optimizing therapeutic outcomes. Limited data on drug synergy, arising from the vast number of possible drug combinations and…

Machine Learning · Computer Science 2023-11-08 Oleksii Tsepa , Bohdan Naida , Anna Goldenberg , Bo Wang

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

In recent years, numerous machine learning models which attempt to solve polypharmacy side effect identification, drug-drug interaction prediction and combination therapy design tasks have been proposed. Here, we present a unified…

Machine Learning · Computer Science 2021-12-14 Benedek Rozemberczki , Stephen Bonner , Andriy Nikolov , Michael Ughetto , Sebastian Nilsson , Eliseo Papa

Managing patients with multimorbidity often results in polypharmacy: the prescription of multiple drugs. However, the long-term effects of specific combinations of drugs and diseases are typically unknown. In particular, drugs prescribed…

Artificial Intelligence · Computer Science 2016-12-12 Jessa Bekker , Arjen Hommersom , Martijn Lappenschaar , Jesse Davis

Drug-drug interactions (DDIs) are a major cause of preventable hospitalizations and deaths. Predicting the occurrence of DDIs helps drug safety professionals allocate investigative resources and take appropriate regulatory action promptly.…

Machine Learning · Computer Science 2018-11-02 Xu Chu , Yang Lin , Jingyue Gao , Jiangtao Wang , Yasha Wang , Leye Wang

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

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could…

Social and Information Networks · Computer Science 2024-11-11 Haitao Mao , Juanhui Li , Harry Shomer , Bingheng Li , Wenqi Fan , Yao Ma , Tong Zhao , Neil Shah , Jiliang Tang

Link prediction (LP) is an important problem in network science and machine learning research. The state-of-the-art LP methods are usually evaluated in a uniform setup, ignoring several factors associated with the data and application…

Social and Information Networks · Computer Science 2025-07-21 Bhargavi Kalyani , A Rama Prasad Mathi , Niladri Sett

Drug Side-Effects (DSEs) have a high impact on public health, care system costs, and drug discovery processes. Predicting the probability of side-effects, before their occurrence, is fundamental to reduce this impact, in particular on drug…

Quantitative Methods · Quantitative Biology 2022-02-17 Pietro Bongini , Franco Scarselli , Monica Bianchini , Giovanna Maria Dimitri , Niccolò Pancino , Pietro Liò

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

Adverse drug interactions are largely preventable causes of medical accidents, which frequently result in physician and emergency room encounters. The detection of drug interactions in a lab, prior to a drug's use in medical practice, is…

Machine Learning · Computer Science 2023-02-08 Bar Vered , Guy Shtar , Lior Rokach , Bracha Shapira

To explore underlying complementary information from multiple views, in this paper, we propose a novel Latent Multi-view Semi-Supervised Classification (LMSSC) method. Unlike most existing multi-view semi-supervised classification methods…

Machine Learning · Computer Science 2019-09-10 Xiaofan Bo , Zhao Kang , Zhitong Zhao , Yuanzhang Su , Wenyu Chen

Link prediction tasks focus on predicting possible future connections. Most existing researches measure the likelihood of links by different similarity scores on node pairs and predict links between nodes. However, the similarity-based…

Machine Learning · Computer Science 2023-03-09 Zehua Zhang , Shilin Sun , Guixiang Ma , Caiming Zhong

Although recent advancements in end-to-end learning-based link prediction (LP) methods have shown remarkable capabilities, the significance of traditional similarity-based LP methods persists in unsupervised scenarios where there are no…

Artificial Intelligence · Computer Science 2024-10-28 Chenhan Zhang , Weiqi Wang , Zhiyi Tian , James Jianqiao Yu , Mohamed Ali Kaafar , An Liu , Shui Yu

This paper proposes methods for likelihood-based inference in multivariate linear regressions when the correlation matrix of the responses is separable; that is, it has a Kronecker product structure, but the variances are unrestricted. The…

Computation · Statistics 2026-04-16 Karl Oskar Ekvall
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