Results 21 to 30 of about 307,869 (200)

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

Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drug-designing. [PDF]

PLoS ONE, 2010
Weak intermolecular interactions such as hydrogen bonding and hydrophobic interactions are key players in stabilizing energetically-favored ligands, in an open conformational environment of protein structures.
Rohan Patil, Suranjana Das, Ashley Stanley, Lumbani Yadav, Akulapalli Sudhakar, Ashok K Varma   +5 more
doaj   +1 more source

ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding

Journal of Cheminformatics, 2022
Motivation Drug-target binding affinity (DTA) reflects the strength of the drug-target interaction; therefore, predicting the DTA can considerably benefit drug discovery by narrowing the search space and pruning drug-target (DT) pairs with low binding ...
Junjie Wang, NaiFeng Wen, Chunyu Wang, Lingling Zhao, Liang Cheng   +4 more
doaj   +1 more source

Identification of Plant-Derived Bioactive Compounds Using Affinity Mass Spectrometry and Molecular Networking

Metabolites, 2022
Affinity selection-mass spectrometry (AS-MS) is a label-free binding assay system that uses UHPLC-MS size-based separation methods to separate target-compound complexes from unbound compounds, identify bound compounds, classify compound binding sites ...
Thabo Ramatapa, Anathi Msobo, Pfano W. Maphari, Efficient N. Ncube, Noluyolo Nogemane, Msizi I. Mhlongo   +5 more
doaj   +1 more source

Binding profile of protein–ligand inhibitor complex and structure based design of new potent compounds via computer-aided virtual screening

Journal of Clinical Tuberculosis and Other Mycobacterial Diseases, 2021
Background: Mycobacterium tuberculosis protein target (DNA gyrase) is a type II topoisomerase target present in all bacteria. The enzyme comprises of two subunits A and B.
Gideon Adamu Shallangwa, Shola Elijah Adeniji   +1 more
doaj   +1 more source

Probing the interaction of the diarylquinoline TMC207 with its target mycobacterial ATP synthase. [PDF]

PLoS ONE, 2011
Infections with Mycobacterium tuberculosis are substantially increasing on a worldwide scale and new antibiotics are urgently needed to combat concomitantly emerging drug-resistant mycobacterial strains.
Anna C Haagsma, Ioana Podasca, Anil Koul, Koen Andries, Jerome Guillemont, Holger Lill, Dirk Bald   +6 more
doaj   +1 more source

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

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

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