Enhanced Binding Site Identification in Protein-Ligand Complexes with a Combined Blind Docking and Dipolar Electron Paramagnetic Resonance Approach.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.5c01274
Abstract: Understanding protein-drug complex structures is crucial for elucidating therapeutic mechanisms and side effects. Blind docking facilitates site identification but is hindered by computational complexity and imprecise scoring, causing ambiguity. Dipolar electron paramagnetic resonance (EPR) provides… read more here.
Keywords: electron paramagnetic; dipolar electron; site; blind docking ... See more keywords
Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration
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DOI: 10.1038/s41598-017-15571-7
Abstract: Abstract“Virtual Screening” is a common step of in silico drug design, where researchers screen a large library of small molecules (ligands) for interesting hits, in a process known as “Docking”. However, docking is a computationally… read more here.
Keywords: blind docking; spatio temporal; process; process spatio ... See more keywords
Mono-Alkylated Ligands Based on Pyrazole and Triazole Derivatives Tested Against Fusarium oxysporum f. sp. albedinis: Synthesis, Characterization, DFT, and Phytase Binding Site Identification Using Blind Docking/Virtual Screening for Potent Fophy Inhibitors
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.559262
Abstract: Twelve recent compounds, incorporating several heterocyclic moieties such as pyrazole, thiazole, triazole, and benzotriazole, made in excellent yield up to 37–99.6%. They were tested against Fusarium oxysporum f. sp. albedinis fungi (Bayoud disease), where the… read more here.
Keywords: blind docking; fusarium oxysporum; docking virtual; tested fusarium ... See more keywords
Docking in the Dark: Insights into Protein–Protein and Protein–Ligand Blind Docking
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DOI: 10.3390/ph18121777
Abstract: Blind docking predicts binding interactions between two molecular entities without prior knowledge of the binding site. This approach is essential because it explores the entire surface of the receptor to identify potential interaction sites. Blind… read more here.
Keywords: blind docking; protein protein; protein ligand; ligand blind ... See more keywords