„docking“
Suchergebnisse
7.903 Treffer
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Reduced vdW Radius Improves Site of Metabolism Predictions Using X‐Ray Structure of CYP2D6
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Homology Modeling of Cyt2Ca1 of Bacillus thuringiensis and Its Molecular Docking with Inositol Monophosphate
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Pan‐PPAR Agonists Based on the Resveratrol Scaffold: Biological Evaluation and Docking Studies
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Design and Synthesis of Thiadiazoles and Thiazoles Targeting the Bcr‐Abl T315I Mutant: from Docking False Positives to ATP‐Noncompetitive Inhibitors
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Lactone Size Dependent Reactivity in Candida Antarctica Lipase B: A Molecular Dynamics and Docking Study
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Insights into Multienzyme Docking in Hybrid PKS–NRPS Megasynthetases Revealed by Heterologous Expression and Genetic Engineering
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Automated Docking of Flexible Molecules Into Receptor Binding Sites by Ligand Self‐Organization In Situ
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Phenolic Compounds: Investigating Their Anti-Carbonic Anhydrase, Anti-Cholinesterase, Anticancer, Anticholinergic, and Antiepileptic Properties Through Molecular Docking, MM-GBSA, and Dynamics Analyses
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Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis (4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease
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Synthesis, Biological Activity, and Docking Studies of New Acetylcholinesterase Inhibitors of the Bispyridinium Type
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Binding Mode and Structure–Activity Relationships around Direct Inhibitors of the Nrf2–Keap1 Complex
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Psoralenquinones as a Novel Class of Proteasome Inhibitors: Design, Synthesis and Biological Evaluation
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Docking Study and Three‐Dimensional Quantitative Structure‐Activity Relationship (3D‐QSAR) Analyses and Novel Molecular Design of a Series of 4‐Aminoquinazolines as Inhibitors of Aurora B Kinase
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Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure–Property–Activity and Docking Studies on Chromone Amides
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Molecular Features Underlying the Perception of Astringency as Probed by Molecular Modeling
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Truncated Reverse Isoxazolidinyl Nucleosides: A New Class of Allosteric HIV‐1 Reverse Transcriptase Inhibitors
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cis ‐Nitenpyram Analogues Containing 1,4‐Dihydropyridine: Synthesis, Insecticidal Activities, and Molecular Docking Studies
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Synthesis, Insecticidal Assay and Molecular Docking Study of Novel Neonicotinoids N ‐Oxide Analogues
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Homology Modeling and Molecular Docking Studies of (S)‐Scoulerine 9‐ O ‐Methyltransferase from Coptis chinensis
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Synthesis, Structure–Activity Relationship and Docking Studies of Substituted Aryl Thiazolyl Phenylsulfonamides as Potential Protein Tyrosine Phosphatase 1B Inhibitors