Results 21 to 30 of about 1,041,210 (312)

Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity [PDF]

, 2006
Background: MHC Class I molecules present antigenic peptides to cytotoxic T cells, which forms an integral part of the adaptive immune response. Peptides are bound within a groove formed by the MHC heavy chain. Previous approaches to MHC Class I-peptide
Hattotuwagama, C.K., Drew, M.G.B., Moss, David S., Hattotuwagama, C.K., Davies, M.N., Davies, M.N., David S Moss, Drew, M.G.B., Channa K Hattotuwagama, Drew, Michael G.B., Flower, Darren R., Moss, D.S., Matthew N Davies, Hattotuwagama, Channa K., Davies, Matthew N., Michael GB Drew, Darren R Flower, Flower, D.R., Flower, D.R.   +18 more
core   +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.
Kelly, S.M., Tonner, Elizabeth, Gow, I.F., Gow, Iain F, Clegg, Roger A, Allan, Gordon J., Clegg, Roger A., Beattie, J., Beattie, James, Flint, David J., Allan, G.J., Flint, D.J., Gow, Iain F., Shand, J., Tonner, E., Szymanowska, M., Phillips, K., Shand, John H, Allan, Gordon J, Phillips, Kirsten, Kelly, Sharon M, Clegg, R.A., Shand, John H., Flint, David J, Szymanowska, Malgorzata, Kelly, Sharon M.   +25 more
core   +1 more source

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning [PDF]

, 2023
Rational structure-based drug design relies on accurate predictions of protein-ligand binding affinity from structural molecular information. Some of the existing deep learning approaches for this purpose have been criticized for insufficiently capturing
Sereina, Riniker, Gisbert, Schneider, Clemens, Isert, Kenneth, Atz   +3 more
core   +1 more source

Cyanovirin-N Binds Viral Envelope Proteins at the Low-Affinity Carbohydrate Binding Site without Direct Virus Neutralization Ability

Molecules, 2021
Glycan-targeting antibodies and pseudo-antibodies have been extensively studied for their stoichiometry, avidity, and their interactions with the rapidly modifying glycan shield of influenza A. Broadly neutralizing antiviral agents bind in the same order
Irene Maier, Robert H. Schiestl, Georg Kontaxis   +2 more
doaj   +1 more source

How to measure and evaluate binding affinities

eLife, 2020
Quantitative measurements of biomolecule associations are central to biological understanding and are needed to build and test predictive and mechanistic models. Given the advances in high-throughput technologies and the projected increase in the availability of binding data, we found it especially timely to evaluate the current standards for ...
Pavanapuresan P Vaidyanathan, Ishraq AlSadhan, Inga Jarmoskaite, Daniel Herschlag   +3 more
openaire   +3 more sources

GRAM: A True Null Model for Relative Binding Affinity Predictions [PDF]

, 2019
Relative binding affinity prediction is a critical component in computer aided drug design. Significant amount of effort has been dedicated to developing rapid and reliable in silico methods.
Alan P., Graves, Guanglei, Cui, Eric S., Manas   +2 more
core   +1 more source

A Beginner’s Guide to Molecular Docking

Sciences of Phytochemistry, 2022
In this opinion, the basics of molecular docking (MD) such as binding affinity, binding pose, and ligand interactions with common docking-related terminologies (Apo protein, positive control, native ligand, co-crystal inhibitors) are discussed.
James H. Zothantluanga, Dipak Chetia
doaj   +1 more source

Cyclopentadienyltricarbonylrheniumbenzazepines: synthesis and binding affinity

Bioorganic & Medicinal Chemistry Letters, 2000
Analogues of the benzazepine dopamine D1 receptor antagonist SCH-23390 incorporating the cyclo-pentadienyltricarbonyl-rhenium (CPTR) moiety were synthesized and evaluated pharmacologically. The CPTR derivatives retained affinity (0.3-2.9 nM) and D1 selectivity of the parent compound, supporting their use as neuropharmacological surrogates for 99mTc ...
G, Tamagnan, R M, Baldwin, N S, Kula, R J, Baldessarini, R B, Innis   +4 more
openaire   +2 more sources

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques [PDF]

, 2005
A linear quantitative–structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity.
Melagraki, G, Markopoulos, J, Georgia Melagrakia, John Markopoulosd, Antreas Afantitisa, Panayiotis A, Koutentis, PA, Olga Igglessi-markopouloua, Sarimveis, H, Haralambos Sarimveisa, Igglessi-Markopoulou, O, Afantitis, A   +11 more
core   +1 more source

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network [PDF]

, 2020
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. In this work, a new neural network model that predicts the binding affinity of a protein-ligand complex structure is ...
Yongbeom, Kwon, Junsu, Ko, Juyong, Lee, Woong-Hee, Shin   +3 more
core   +1 more source