Results 11 to 20 of about 1,041,210 (312)
Intracellular drug binding affinities by NMR [PDF]
Acta Crystallographica Section D Structural Biology, 2021 A commentary on the article by Luchinat et al. [(2021), Acta Cryst. D77, 1247–1258] where they describe an approach to identify the details of a compound binding to a molecular target using in-cell NMR to provide intracellular binding affinities.
openaire +2 more sources
3pHLA-score improves structure-based peptide-HLA binding affinity prediction
Scientific Reports, 2022 Binding of peptides to Human Leukocyte Antigen (HLA) receptors is a prerequisite for triggering immune response. Estimating peptide-HLA (pHLA) binding is crucial for peptide vaccine target identification and epitope discovery pipelines.
Anja Conev +4 more
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GANsDTA: Predicting Drug-Target Binding Affinity Using GANs
Frontiers in Genetics, 2020 The computational prediction of interactions between drugs and targets is a standing challenge in drug discovery. State-of-the-art methods for drug-target interaction prediction are primarily based on supervised machine learning with known label ...
Lingling Zhao +4 more
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Current state of open source force fields in protein-ligand binding affinity predictions [PDF]
, 2023 In drug discovery, the in-silico prediction of binding affinity is one of the major means to prioritize compounds for synthesis. Alchemical relative binding free energy (RBFE) calculations based on molecular dynamics (MD) simulations is nowadays a ...
David F., Hahn +4 more
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Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors [PDF]
, 2020 Scoring functions for the prediction of protein-ligand binding affinity have seen renewed interest in recent years when novel machine learning and deep learning methods started to consistently outperform classical scoring functions.
Andrew, Anighoro +4 more
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Affinity-enhanced RNA-binding domains as tools to understand RNA recognition [PDF]
, 2023 Understanding how the RNA-binding domains of a protein regulator are used to recognize its RNA targets is a key problem in RNA biology, but RNA-binding domains with very low affinity do not perform well in the methods currently available to characterize ...
Evangelos Christodoulou (30025) +6 more
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Molecules, 2023 The outbreak of coronavirus disease 2019 (COVID-19) has sparked an urgent demand for advanced diagnosis and vaccination worldwide. The discovery of high-affinity ligands is of great significance for vaccine and diagnostic reagent manufacturing. Targeting
Siyuan Song, Qinghong Shi
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Biochemistry and Biophysics Reports, 2022 We analyzed the thermodynamics of binding of cocaine and several cocaine metabolites to a humanized anti-cocaine mAb (h2E2), which is under development for the treatment of cocaine use disorders, using isothermal titration calorimetry.
Terence L. Kirley, Andrew B. Norman
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Calreticulin Binding Affinity for Glycosylated Laminin [PDF]
Journal of Biological Chemistry, 1996 Several lines of evidence indicate that calreticulin has lectin-like properties. As a molecular chaperone, calreticulin binds preferentially to nascent glycoproteins via their immature carbohydrates; this property closely resembles that seen for calnexin, a chaperone with extensive molecular identity to calreticulin. A cell surface form of calreticulin
J M, McDonnell +3 more
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Guanosine nucleotides regulate B2 kinin receptor affinity of agonists but not of antagonists: Discussion of a model proposing receptor precoupling to G protein [PDF]
, 2000 The effect of nucleotides on binding of the B2 kinin (BK) receptor agonist {[}H-3]BK and the antagonist {[}H-3]NPC17731 to particulate fractions of human foreskin fibroblasts was studied.
Er Faussner +3 more
core +1 more source