Results 51 to 60 of about 501,527 (238)

LSTM-SAGDTA: Predicting Drug-target Binding Affinity with an Attention Graph Neural Network and LSTM Approach. [PDF]

Curr Pharm Des
Introduction: Drug development is a challenging and costly process, yet it plays a crucial role in improving healthcare outcomes. Drug development requires extensive research and testing to meet the demands for economic efficiency, cures, and pain relief.
Qiu W, Liang Q, Yu L, Xiao X, Qiu W, Lin W.   +5 more
europepmc   +2 more sources

Sequence-based drug-target affinity prediction using weighted graph neural networks

BMC Genomics, 2022
Background Affinity prediction between molecule and protein is an important step of virtual screening, which is usually called drug-target affinity (DTA) prediction. Its accuracy directly influences the progress of drug development.
Mingjian Jiang, Shuang Wang, Shugang Zhang, Wei Zhou, Yuanyuan Zhang, Zhen Li   +5 more
doaj   +1 more source

A brief review of protein–ligand interaction prediction

Computational and Structural Biotechnology Journal, 2022
The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in vitro experiments.
Lingling Zhao, Yan Zhu, Junjie Wang, Naifeng Wen, Chunyu Wang, Liang Cheng   +5 more
doaj   +1 more source

SAM-DTA: a sequence-agnostic model for drug–target binding affinity prediction

Briefings in Bioinformatics, 2022
Abstract Drug–target binding affinity prediction is a fundamental task for drug discovery and has been studied for decades. Most methods follow the canonical paradigm that processes the inputs of the protein (target) and the ligand (drug) separately and then combines them together. In this study we demonstrate, surprisingly, that a model
Zhiqiang Hu, Wenfeng Liu, Chenbin Zhang, Jiawen Huang, Shaoting Zhang 0001, Huiqun Yu, Yi Xiong 0002, Hao Liu 0081, Song Ke, Liang Hong   +9 more
openaire   +2 more sources

Drug-Online: an online platform for drug-target interaction, affinity, and binding sites identification using deep learning

BMC Bioinformatics
Background Accurately identifying drug-target interaction (DTI), affinity (DTA), and binding sites (DTS) is crucial for drug screening, repositioning, and design, as well as for understanding the functions of target.
Xin Zeng, Guang-Peng Su, Shu-Juan Li, Shuang-Qing Lv, Meng-Liang Wen, Yi Li   +5 more
doaj   +1 more source

Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction

Frontiers in Bioengineering and Biotechnology, 2020
Deep learning is an effective method to capture drug-target binding affinity, but low accuracy is still an obstacle to be overcome. Thus, we propose a novel predictor for drug-target binding affinity based on dipeptide frequency of word frequency ...
Xianfang Wang, Xianfang Wang, Yifeng Liu, Fan Lu, Hongfei Li, Peng Gao, Dongqing Wei   +6 more
doaj   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

GDGRU-DTA: Predicting Drug-Target Binding Affinity based on GNN and Double GRU

Data Mining and Machine Learning, 2022
The work for predicting drug and target affinity(DTA) is crucial for drug development and repurposing. In this work, we propose a novel method called GDGRU-DTA to predict the binding affinity between drugs and targets, which is based on GraphDTA, but we consider that protein sequences are long sequences, so simple CNN cannot capture the context ...
Zhijian Lyu, Shaohua Jiang, Yigao Liang, Min Gao   +3 more
openaire   +2 more sources

Phosphoinositides and inositol phosphates as molecular glues

FEBS Letters, EarlyView.
Inositol phosphates (IPs) and phosphoinositides (PIPs) regulate diverse eukaryotic processes. Beyond recruiting signaling proteins or acting as structural cofactors, recent studies suggest they mediate protein–protein interactions as natural molecular glues.
Aleshia Seaton‐Terry, Alexander J. Cutright, Mong Na Claire Loi, Jessica Martin, Joseph W. Gilligan, Jakub N. Kubina, Michael J. Arambula, Susanna Tanada Palmu, Daniella Zhou, Raymond D. Blind   +9 more
wiley   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source