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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

Predicting the novel effects of drugs based on information about approved drugs can be regarded as a recommendation system. Matrix factorization is one of the most used recommendation systems and various algorithms have been devised for it.…

Quantitative Methods · Quantitative Biology 2023-01-16 Iori Azuma , Tadahaya Mizuno , Hiroyuki Kusuhara

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

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

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

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

Disease-gene association through Genome-wide association study (GWAS) is an arduous task for researchers. Investigating single nucleotide polymorphisms (SNPs) that correlate with specific diseases needs statistical analysis of associations.…

Quantitative Methods · Quantitative Biology 2020-12-21 Sezin Kircali Ata , Min Wu , Yuan Fang , Le Ou-Yang , Chee Keong Kwoh , Xiao-Li Li

Predicting and discovering drug-drug interactions (DDIs) using machine learning has been studied extensively. However, most of the approaches have focused on text data or textual representation of the drug structures. We present the first…

Machine Learning · Computer Science 2021-03-22 Devendra Singh Dhami , Siwen Yan , Gautam Kunapuli , David Page , Sriraam Natarajan

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Machine Learning · Computer Science 2020-04-28 Brighter Agyemang , Wei-Ping Wu , Michael Y. Kpiebaareh , Ebenezer Nanor

The appearance of a new dangerous and contagious disease requires the development of a drug therapy faster than what is foreseen by usual mechanisms. Many drug therapy developments consist in investigating through different clinical trials…

Quantitative Methods · Quantitative Biology 2020-03-31 Ezequiel Alvarez , Federico Lamagna , Manuel Szewc

Parkinson's disease is a progressive and slowly developing neurodegenerative disease, characterized by dopaminergic neuron loss in the substantia nigra region of the brain. Despite extensive research by scientists, there is not yet a cure…

Quantitative Methods · Quantitative Biology 2024-08-31 Pratham Kankariya , Rachita Rode , Kevin Mudaliar , Pranali Hatode

Drug repositioning is an attractive cost-efficient strategy for the development of treatments for human diseases. Here, we propose an interpretable model that learns disease self-representations for drug repositioning. Our…

A comprehensive pharmaceutical recommendation system was designed based on the patients and drugs features extracted from Drugs.com and Druglib.com. First, data from these databases were combined, and a dataset of patients and drug…

Drug repositioning aims to identify potential new indications for existing drugs to reduce the time and financial costs associated with developing new drugs. Most existing deep learning-based drug repositioning methods predominantly utilize…

Machine Learning · Computer Science 2025-06-02 Renye Zhang , Mengyun Yang , Qichang Zhao , Jianxin Wang

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

The paper utilizes the graph embeddings generated for entities of a large biomedical database to perform link prediction to capture various new relationships among different entities. A novel node similarity measure is proposed that…

Information Retrieval · Computer Science 2021-11-01 Prakhar Gurawa , Matthias Nickles

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

Drug repositioning-a promising strategy for discovering new therapeutic uses for existing drugs-has been increasingly explored in the computational science literature using biomedical databases. However, the technological potential of drug…

Artificial Intelligence · Computer Science 2024-07-25 Yongseung Jegal , Jaewoong Choi , Jiho Lee , Ki-Su Park , Seyoung Lee , Janghyeok Yoon

Traditional drug discovery methods are costly and time-consuming. Drug repositioning (DR) is a common strategy to overcome these issues. Recently, machine learning methods have been used extensively in DR problem. The performance of these…

Quantitative Methods · Quantitative Biology 2021-10-05 Zahra Ghorbanali , Fatemeh Zare-Mirakabad , Bahram Mohammadpour

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