Results 11 to 20 of about 141,734 (283)

Drug-target binding affinity prediction based on power graph and word2vec

BMC Medical Genomics
Background Drug and protein targets affect the physiological functions and metabolic effects of the body through bonding reactions, and accurate prediction of drug-protein target interactions is crucial for drug development.
Jing Hu, Shuo Hu, Minghao Xia, Kangxing Zheng, Xiaolong Zhang   +4 more
doaj   +4 more sources

DeepDTAGen: a multitask deep learning framework for drug-target affinity prediction and target-aware drugs generation [PDF]

Nature Communications
Identifying novel drugs that can interact with target proteins is a highly challenging, time-consuming, and costly task in drug discovery and development. Numerous machine learning-based models have recently been utilized to accelerate the drug discovery
Pir Masoom Shah, Huimin Zhu, Zhangli Lu, Kaili Wang, Jing Tang, Min Li   +5 more
doaj   +3 more sources

GEFormerDTA: drug target affinity prediction based on transformer graph for early fusion [PDF]

Scientific Reports
Predicting the interaction affinity between drugs and target proteins is crucial for rapid and accurate drug discovery and repositioning. Therefore, more accurate prediction of DTA has become a key area of research in the field of drug discovery and drug
Youzhi Liu, Linlin Xing, Longbo Zhang, Hongzhen Cai, Maozu Guo   +4 more
doaj   +3 more sources

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

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   +3 more sources

A geometric graph-based deep learning model for drug-target affinity prediction [PDF]

BMC Bioinformatics
In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge.
Md Masud Rana, Farjana Tasnim Mukta, Duc D. Nguyen   +2 more
doaj   +5 more sources

MEGDTA: multi-modal drug-target affinity prediction based on protein three-dimensional structure and ensemble graph neural network [PDF]

BMC Genomics
Background Drug development is a time-consuming and costly endeavor, and utilizing computer-aided methods to predict drug-target affinity (DTA) can significantly accelerate this process.
Zhanwei Hou, Yijun Li, Haixia Zhai, Junwei Luo, Yulian Ding, Yi Pan   +5 more
doaj   +3 more sources

Explainable deep drug–target representations for binding affinity prediction

BMC Bioinformatics, 2022
Background Several computational advances have been achieved in the drug discovery field, promoting the identification of novel drug–target interactions and new leads. However, most of these methodologies have been overlooking the importance of providing
Nelson R. C. Monteiro, Carlos J. V. Simões, Henrique V. Ávila, Maryam Abbasi, José L. Oliveira, Joel P. Arrais   +5 more
doaj   +3 more sources

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   +2 more sources

GraphATT-DTA: Attention-Based Novel Representation of Interaction to Predict Drug-Target Binding Affinity [PDF]

Biomedicines, 2022
Drug-target binding affinity (DTA) prediction is an essential step in drug discovery. Drug-target protein binding occurs at specific regions between the protein and drug, rather than the entire protein and drug.
Haelee Bae, Hojung Nam
doaj   +2 more sources

DCI-SiteDTA: drug-target affinity prediction based on binding sites detection and site-aware dual cross-interaction block [PDF]

BMC Bioinformatics
Background Predicting the binding affinity between drugs and proteins is crucial for accelerating drug discovery. However, traditional research methods typically treat binding site detection and affinity prediction as two separate tasks, lacking ...
Jinyang Zhang, Xingyang Li, Bo Wei, Yuni Zeng   +3 more
doaj   +2 more sources