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Simultaneous administration of multiple drugs can have synergistic or antagonistic effects as one drug can affect activities of other drugs. Synergistic effects lead to improved therapeutic outcomes, whereas, antagonistic effects can be…

Computation and Language · Computer Science 2017-08-15 Sunil Kumar Sahu , Ashish Anand

Aggregating pharmaceutical data in the drug-target interaction (DTI) domain has the potential to deliver life-saving breakthroughs. It is, however, notoriously difficult due to regulatory constraints and commercial interests. This work…

Machine Learning · Computer Science 2023-10-19 Gianluca Mittone , Filip Svoboda , Marco Aldinucci , Nicholas D. Lane , Pietro Lio

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate…

Quantitative Methods · Quantitative Biology 2025-08-22 Ali Vefghi , Zahed Rahmati , Mohammad Akbari

Background. Drug-drug interaction (DDI) is a major cause of morbidity and mortality. [...] Biomedical literature mining can aid DDI research by extracting relevant DDI signals from either the published literature or large clinical…

Machine Learning · Statistics 2013-03-05 Artemy Kolchinsky , Anália Lourenço , Lang Li , Luis M. Rocha

Accurate prediction of drug-target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer…

Machine Learning · Computer Science 2020-12-11 Kexin Huang , Tianfan Fu , Lucas Glass , Marinka Zitnik , Cao Xiao , Jimeng Sun

Drug-target interaction (DTI) prediction is a core task in drug development and precision medicine in the biomedical field. However, traditional machine learning methods generally have the black box problem, which makes it difficult to…

Quantitative Methods · Quantitative Biology 2025-04-30 Wenfeng Dai , Yanhong Wang , Shuai Yan , Qingzhi Yu , Xiang Cheng

The extraction of interactions between chemicals and proteins from several biomedical articles is important in many fields of biomedical research such as drug development and prediction of drug side effects. Several natural language…

Computation and Language · Computer Science 2020-11-05 Dongha Choi , Hyunju Lee

Drug-target interaction (DTI) prediction plays a very important role in drug development and drug discovery. Biochemical experiments or \textit{in vitro} methods are very expensive, laborious and time-consuming. Therefore, \textit{in…

Machine Learning · Computer Science 2018-05-04 Ratha Pech , Dong Hao , Yan-Li Lee , Maryna Po , Tao Zhou

Traditional biomedical version of embeddings obtained from pre-trained language models have recently shown state-of-the-art results for relation extraction (RE) tasks in the medical domain. In this paper, we explore how to incorporate…

Computation and Language · Computer Science 2020-12-23 Ishani Mondal

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Quantitative Methods · Quantitative Biology 2025-11-19 Xinnan Zhang , Jialin Wu , Junyi Xie , Tianlong Chen , Kaixiong Zhou

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.…

Drug-target interaction (DTI) prediction is crucial for identifying new therapeutics and detecting mechanisms of action. While structure-based methods accurately model physical interactions between a drug and its protein target, cell-based…

Machine Learning · Computer Science 2024-10-24 John Arevalo , Ellen Su , Anne E Carpenter , Shantanu Singh

Detecting probable Drug Target Interaction (DTI) is a critical task in drug discovery. Conventional DTI studies are expensive, labor-intensive, and take a lot of time, hence there are significant reasons to construct useful computational…

Quantitative Methods · Quantitative Biology 2022-10-24 Tanya Liyaqat , Tanvir Ahmad , Chandni Saxena

As a necessary process in drug development, finding a drug compound that can selectively bind to a specific protein is highly challenging and costly. Drug-target affinity (DTA), which represents the strength of drug-target interaction…

Biomolecules · Quantitative Biology 2023-12-18 Zhiqin Zhu , Zheng Yao , Guanqiu Qi , Neal Mazur , Baisen Cong

The rapid growth in literature accumulates diverse and yet comprehensive biomedical knowledge hidden to be mined such as drug interactions. However, it is difficult to extract the heterogeneous knowledge to retrieve or even discover the…

Computation and Language · Computer Science 2021-01-26 Lei Huang , Jiecong Lin , Xiangtao Li , Linqi Song , Ka-Chun Wong

The discovery of novel drug target (DT) interactions is an important step in the drug development process. The majority of computer techniques for predicting DT interactions have focused on binary classification, with the goal of…

Machine Learning · Computer Science 2023-03-22 Partho Ghosh , Md. Aynal Haque

Accurately predicting drug-target interactions (DTIs) is pivotal for advancing drug discovery and target validation techniques. While machine learning approaches including those that are based on Graph Neural Networks (GNN) have achieved…

Machine Learning · Computer Science 2025-09-30 Yuehua Song , Yong Gao

Identifying and discovering drug-target interactions(DTIs) are vital steps in drug discovery and development. They play a crucial role in assisting scientists in finding new drugs and accelerating the drug development process. Recently,…

Quantitative Methods · Quantitative Biology 2023-11-15 Wenting Ye , Chen Li , Yang Xie , Wen Zhang , Hong-Yu Zhang , Bowen Wang , Debo Cheng , Zaiwen Feng

The discovery of drug-target interactions (DTIs) plays a crucial role in pharmaceutical development. The deep learning model achieves more accurate results in DTI prediction due to its ability to extract robust and expressive features from…

Machine Learning · Computer Science 2024-04-17 Bin Liu , Siqi Wu , Jin Wang , Xin Deng , Ao Zhou

Drug-target interaction (DTI) prediction is crucial for drug development and repositioning. Methods using heterogeneous graph neural networks (HGNNs) for DTI prediction have become a promising approach, with attention-based models often…

Biomolecules · Quantitative Biology 2024-11-05 Junwei Hu , Michael Bewong , Selasi Kwashie , Wen Zhang , Vincent M. Nofong , Guangsheng Wu , Zaiwen Feng