Results 31 to 40 of about 5,903,465 (247)
DTITR: End-to-end drug–target binding affinity prediction with transformers
Computers in Biology and Medicine, 2022 The accurate identification of Drug-Target Interactions (DTIs) remains a critical turning point in drug discovery and understanding of the binding process. Despite recent advances in computational solutions to overcome the challenges of in vitro and in vivo experiments, most of the proposed in silico-based methods still focus on binary classification ...
Nelson R C Monteiro +2 more
exaly +4 more sources
GS-DTA: integrating graph and sequence models for predicting drug-target binding affinity [PDF]
BMC GenomicsBackground Drug-target binding affinity (DTA) prediction is vital in drug discovery and repositioning, more and more researchers are beginning to focus on this. Many effective methods have been proposed.
Junwei Luo +5 more
doaj +2 more sources
Dynamics and thermodynamics of protein-ligand interactions [PDF]
, 2012 Complex networks of protein-ligand interactions underpin cellular function and communication. Disease can arise from disruption of these networks through the alteration of protein-ligand interaction affinities, for example by protein mutation or ligand ...
Malham, Richard William
core +6 more sources
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
GraphDTA: Predicting drug–target binding affinity with graph neural networks [PDF]
Bioinformatics, 2019 Abstract The 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.
Thin Nguyen +5 more
openaire +3 more sources
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. +3 more
core +1 more source
WideDTA: prediction of drug-target binding affinity
CoRR, 2019 Motivation: Prediction of the interaction affinity between proteins and compounds is a major challenge in the drug discovery process. WideDTA is a deep-learning based prediction model that employs chemical and biological textual sequence information to predict binding affinity.
Hakime Öztürk +2 more
openaire +2 more sources
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 +5 more
doaj +1 more source
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 +4 more
doaj +1 more source