Pred-binding: large-scale protein–ligand binding affinity prediction [PDF]
Journal of Enzyme Inhibition and Medicinal Chemistry, 2016 Drug target interactions (DTIs) are crucial in pharmacology and drug discovery. Presently, experimental determination of compound-protein interactions remains challenging because of funding investment and difficulties of purifying proteins. In this study, we proposed two in silico models based on support vector machine (SVM) and random forest (RF ...
Piar Ali, Shar +9 more
openaire +2 more sources
Evolutionary conservation of influenza A PB2 sequences reveals potential target sites for small molecule inhibitors. [PDF]
, 2017 The influenza A basic polymerase protein 2 (PB2) functions as part of a heterotrimer to replicate the viral RNA genome. To investigate novel PB2 antiviral target sites, this work identified evolutionary conserved regions across the PB2 protein sequence ...
Kukol, A. +3 more
core +3 more sources
Learning protein binding affinity using privileged information
BMC Bioinformatics, 2018 Background Determining protein-protein interactions and their binding affinity are important in understanding cellular biological processes, discovery and design of novel therapeutics, protein engineering, and mutagenesis studies.
Wajid Arshad Abbasi +3 more
doaj +1 more source
Prediction of protein-ligand binding affinity with deep learning
Computational and Structural Biotechnology Journal, 2023 The prediction of binding affinities between target proteins and small molecule drugs is essential for speeding up the drug research and design process. To attain precise and effective affinity prediction, computer-aided methods are employed in the drug ...
Yuxiao Wang +5 more
doaj +1 more source
Evidence for down-regulation of beta-2-adreno-ceptors in cirrhotic patients with severe ascites [PDF]
, 1986 The density and affinity of beta-2-adrenoceptors on mononuclear cells from peripheral blood were studied in fifteen patients with cirrhosis of different severity and in thirteen controls. There was no significant difference between cirrhotic patients and
AlexanderL. Gerbes +22 more
core +1 more source
Reversible domain closure modulates GlnBP ligand binding affinity
PLoS ONE, 2022 Glutamine binding protein (GlnBP) is an Escherichia Coli periplasmic binding protein, which binds and carries glutamine to the inner membrane ATP-binding cassette (ABC) transporter. GlnBP binds the ligand with affinity around 0.1μM measured by isothermal
Qun Chen +13 more
doaj +2 more sources
High-throughput binding affinity calculations at extreme scales
BMC Bioinformatics, 2018 Background Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or ...
Jumana Dakka +7 more
doaj +1 more source
New Journal of Physics, 2021 The specificity of molecular recognition is important for molecular self-organization. A prominent example is the biological cell where a myriad of different molecular receptor pairs recognize their binding partners with astonishing accuracy within a ...
Marc Schenkelberger +5 more
doaj +1 more source
Cumulative mutagenesis of the basic residues in the 201-218 region of insulin-like growth factor (IGF)-binding protein-5 results in progressive loss of both IGF-I binding and inhibition of IGF-I biological action [PDF]
, 2005 We have reported previously that mutation of two conserved nonbasic amino acids (G203 and Q209) within the highly basic 201–218 region in the C-terminal domain of IGF-binding protein-5 (IGFBP-5) decreases binding to IGFs.
Andress +40 more
core +1 more source
Multiplexed Affinity Measurements of Extracellular Vesicles Binding Kinetics
Sensors, 2021 Extracellular vesicles (EVs) have attracted significant attention as impactful diagnostic biomarkers, since their properties are closely related to specific clinical conditions.
Elisa Chiodi +3 more
doaj +1 more source