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Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases



Discovery of novel tubulin inhibitors targeting taxanes site by virtual screening, molecular dynamic simulation, and biological evaluation.



Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World



Data Integration Using Advances in Machine Learning in Drug Discovery and Molecular Biology



Inhibition of Inducible Nitric Oxide Synthase (iNOS) by Andrographolide and In Vitro Evaluation of Its Antiproliferative and Proapoptotic Effects on Cervical Cancer



Development of a multi-layering protein grafting process on miniaturized monolithic columns for weak affinity nano liquid chromatography application purposes.



Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies



6,7-Dihydroxycoumarin ameliorates crystal-induced necroptosis during crystalline nephropathies by inhibiting MLKL phosphorylation.



Structural dynamics of the β-coronavirus Mpro protease ligand binding sites



Stability of ligand-induced protein conformation influences affinity in maltose-binding protein.



Chromatographic and adsorptive behavior of a bivalent bispecific antibody and associated fragments.



Evaluating Ligands for Ubiquitin Ligases Using Affinity Beads.



Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole



Study of Virtual Molecular Docking of Avocados Compounds against Pseudomonas aeruginosa (5N5H) by Carbapenemase using DOCK 6 Algorithm



Detecting ligand-protein interactions inside cells using reactive peptide tags and split luciferase.



In silico studies on phytochemicals to combat the emerging COVID-19 infection



Inverse Virtual Screening for the rapid re-evaluation of the presumed biological safe profile of natural products. The case of steviol from Stevia rebaudiana glycosides on farnesoid X receptor (FXR).



Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.



Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis



Harnessing Pressure Modulation for Exploring Ligand Binding Reactions in Cosolvent Solutions.



Identification of potent inhibitors against transmembrane serine protease 2 for developing therapeutics against SARS-CoV-2



Evaluation of potential anti-RNA-dependent RNA polymerase (RdRP) drugs against the newly emerged model of COVID-19 RdRP using computational methods



Acetylcholinesterase Inhibition, Molecular Docking and ADME Prediction Studies of New Dihydrofuran-Piperazine Hybrid Compounds



mTOR/EGFR/iNOS/MAP2K1/FGFR/TGFB1 Are Druggable Candidates for N-(2,4-Difluorophenyl)-2′,4′-Difluoro-4-Hydroxybiphenyl-3-Carboxamide (NSC765598), With Consequent Anticancer Implications



Drug target discovery by magnetic nanoparticles coupled mass spectrometry



Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis



Stability of ligand-induced protein conformation influences affinity in maltose-binding protein



Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.



Botanical drugs: a new strategy for structure-based target prediction.



Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics



The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein-Ligand X-ray Structures.


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