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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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Ligand Protein Interactions リガンドタンパク質相互作用
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