Results 31 to 40 of about 333,304 (136)

Deep drug-target binding affinity prediction with multiple attention blocks [PDF]

Briefings in Bioinformatics, 2021
Abstract Drug-target interaction (DTI) prediction has drawn increasing interest due to its substantial position in the drug discovery process. Many studies have introduced computational models to treat DTI prediction as a regression task, which directly predict the binding affinity of drug-target pairs.
Yuni, Zeng, Xiangru, Chen, Yujie, Luo, Xuedong, Li, Dezhong, Peng   +4 more
openaire   +2 more sources

DeepDTA: deep drug–target binding affinity prediction [PDF]

Bioinformatics, 2018
Abstract Motivation The identification of novel drug–target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification, where the goal is to determine whether a DT ...
Öztürk, Hakime, Ozkirimli, Elif, Özgür, Arzucan   +2 more
openaire   +3 more sources

GraphDTA: Predicting drug–target binding affinity with graph neural networks [PDF]

Bioinformatics, 2019
AbstractThe development of new drugs is costly, time consuming, and often accompanied with safety issues. Drug repurposing can avoid the expensive and lengthy process of drug development by finding new uses for already approved drugs. In order to repurpose drugs effectively, it is useful to know which proteins are targeted by which drugs. Computational
Thin Nguyen, Hang Le, Thomas P Quinn, Tri Nguyen, Thuc Duy Le, Svetha Venkatesh   +5 more
openaire   +4 more sources

FingerDTA: A Fingerprint-Embedding Framework for Drug-Target Binding Affinity Prediction

Big Data Mining and Analytics, 2023
Many efforts have been exerted toward screening potential drugs for targets, and conducting wet experiments remains a laborious and time-consuming approach.
Xuekai Zhu, Juan Liu, Jian Zhang, Zhihui Yang, Feng Yang, Xiaolei Zhang   +5 more
doaj   +1 more source

A Multibranch Neural Network for Drug-Target Affinity Prediction Using Similarity Information [PDF]

ACS Omega
Jing Chen, Xiaolin Yang, Haoyu Wu
doaj   +2 more sources

Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

BMC Bioinformatics, 2021
Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang, Ting-ting Cao, Cong Min Jia, Xue-mei Tian, Yun Wang   +4 more
doaj   +1 more source

Target identification of small molecules: an overview of the current applications in drug discovery

BMC Biotechnology, 2023
Target identification is an essential part of the drug discovery and development process, and its efficacy plays a crucial role in the success of any given therapy.
Yasser Tabana, Dinesh Babu, Richard Fahlman, Arno G. Siraki, Khaled Barakat   +4 more
doaj   +1 more source

BiComp-DTA: Drug-target binding affinity prediction through complementary biological-related and compression-based featurization approach.

PLoS Computational Biology, 2023
Drug-target binding affinity prediction plays a key role in the early stage of drug discovery. Numerous experimental and data-driven approaches have been developed for predicting drug-target binding affinity.
Mahmood Kalemati, Mojtaba Zamani Emani, Somayyeh Koohi   +2 more
doaj   +1 more source

DeepMHADTA: Prediction of Drug-Target Binding Affinity Using Multi-Head Self-Attention and Convolutional Neural Network

Current Issues in Molecular Biology, 2022
Drug-target interactions provide insight into the drug-side effects and drug repositioning. However, wet-lab biochemical experiments are time-consuming and labor-intensive, and are insufficient to meet the pressing demand for drug research and ...
Lei Deng, Yunyun Zeng, Hui Liu, Zixuan Liu, Xuejun Liu   +4 more
doaj   +1 more source

Drug-target affinity prediction using applicability domain based on data density [PDF]

2021 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), 2021
In the pursuit of research and development of drug discovery, the computational prediction of the target affinity of a drug candidate is useful for screening compounds at an early stage and for verifying the binding potential to an unknown target. The chemogenomics-based method has attracted increased attention as it integrates information pertaining ...
Shunya Sugita, Masahito Ohue
openaire   +2 more sources