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Distance plus attention for binding affinity prediction
Protein-ligand binding affinity plays a pivotal role in drug development, particularly in identifying potential ligands for target disease-related...
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PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity
Protein mutations, especially those which occur in the binding site, play an important role in inter-individual drug response and may alter binding...
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TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection
Drug discovery, especially virtual screening and drug repositioning, can be accelerated through deeper understanding and prediction of Drug Target...
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Structure-based, deep-learning models for protein-ligand binding affinity prediction
The launch of AlphaFold series has brought deep-learning techniques into the molecular structural science. As another crucial problem,...
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Canine interleukin-31 binds directly to OSMRβ with higher binding affinity than to IL-31RA
Interleukin-31 (IL-31) is a pro-inflammatory cytokine involved in skin inflammation and tumor progression. The IL-31 signaling cascade is initiated...
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A High-Affinity Methyl-CpG-Binding Protein for Endonuclease-Free and Label-Free DNA Methyltransferase Activity Detection
DNA methyltransferase (MTase) activity detection has received increasing attention as a promising biomarker and therapeutic target. However, most of...
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Binding studies of promethazine and its metabolites with human serum albumin by high-performance affinity chromatography and molecular docking in the presence of codeine
“Purple Drank”, a soft drink containing promethazine (PMZ) and codeine (COD), has gained global popularity for its hallucinogenic effects. Consuming...
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AI-based prediction of protein–ligand binding affinity and discovery of potential natural product inhibitors against ERK2
Determination of protein–ligand binding affinity (PLA) is a key technological tool in hit discovery and lead optimization, which is critical to the...
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Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals
Polarization and charge transfer strongly characterize the ligand-receptor interaction when metal atoms are present, as for the Au(I)-biscarbene/DNA...
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The selection of a hydrophobic 7-phenylbutyl-7-deazaadenine-modified DNA aptamer with high binding affinity for the Heat Shock Protein 70
Nucleic acids aptamers often fail to efficiently target some proteins because of the hydrophilic character of the natural nucleotides. Here we...
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Computational Protein Binding
Why it is important to know this material? The computational approach to protein binding has become a crucial methodology in drug design and...
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Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions
ContextSince the outbreak of COVID-19 in 2019, the 2019-nCov coronavirus has appeared diverse mutational characteristics due to its own flexible...
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Metal-Mediated Ligand Affinity Chemistry (MLAC)
Metal-mediated ligand affinity chemistry (MLAC) enables site-specific protein modification and represents a powerful bioorthogonal strategy....
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Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr2+ encapsulation in different solvent medium
ContextMacrocyclic extractants capture cations in solution phase; therefore, their structures and energetics in different solvents are worth...
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A Trade-off Between Thermostability and Binding Affinity of Anti-(4-hydroxy-3-nitrophenyl)Acetyl Antibodies During the Course of Affinity Maturation
Somatic hypermutation (SHM) is one of the driving forces that increases antibody (Ab) affinity. We studied the effects of SHM on thermostability and...
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Lectin Affinity Chromatography
Glycosylation is a non-template-driven posttranslational modification during which linked-sugars and glycans are added to the nascent polypeptide....
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ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding
MotivationDrug-target binding affinity (DTA) reflects the strength of the drug-target interaction; therefore, predicting the DTA can considerably...
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A double boronic acid affinity “sandwich” SERS biosensor based on magnetic boronic acid controllable-oriented imprinting for high-affinity biomimetic specific recognition and rapid detection of target glycoproteins
Transferrin (TRF), recognized as a glycoprotein clinical biomarker and therapeutic target, has its concentration applicable for disease diagnosis and...
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Learning protein-ligand binding affinity with atomic environment vectors
Scoring functions for the prediction of protein-ligand binding affinity have seen renewed interest in recent years when novel machine learning and...
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ACE2 and SARS-CoV-2-Main Protease Capillary Columns for Affinity Chromatography: Testimony of the Binding of Dexamethasone and its Carbon Nanotube Nanovector
In this paper, each of the two following proteins, the angiotensin-converting enzyme 2 (ACE2) and the Main protease (Main pro) of the Severe Acute...
