Results 21 to 30 of about 5,904,407 (224)

Drug binding sites on Nat1.8 sodium channels [PDF]

, 2008
The voltage-gated sodium channel, Nav 1.8, is known to play an important role in pain signalling. In this thesis, the functional properties and drug binding sites of wild type and mutant Nav 1.8 sodium channel currents were studied in mammalian sensory ...
Browne, Liam Edward
core   +6 more sources

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

, 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.
Shunya, Sugita, Masahito, Ohue
core   +1 more source

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   +1 more source

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

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis [PDF]

, 2021
Small molecule binding assays to target proteins are a core component of drug discovery and development. While a number of assay formats are available, significant drawbacks still remain in cost, sensitivity, and throughput.
Krusemark, Casey J., Casey, Krusemark, Bo, Cai, Cai, Bo   +3 more
core   +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

Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis [PDF]

, 2021
There is growing consensus that the optimization of the kinetic parameters for drug-protein binding leads to improved drug efficacy. Therefore, computational methods have been developed to predict kinetic rates and to derive quantitative structure ...
Ariane, Nunes Alves, Rebecca, Wade, Ariane, Nunes-Alves, Fabian, Ormersbach   +3 more
core   +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