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Investigating the potential scabicidal activities of three essential oils: gaining mechanistic insights through in vitro contact bioassay and molecular docking. [PDF]
BMC Complement Med TherWahman R +12 more
europepmc +1 more source
The enterobactin biosynthetic intermediate 2,3-dihydroxybenzoic acid is a competitive inhibitor of the Escherichia coli isochorismatase EntB. [PDF]
Protein SciBin X, Pawelek PD.
europepmc +1 more source
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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Journal of Chemical Information and Modeling, 2021AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water
Jérôme Eberhardt +3 more
semanticscholar +1 more source
The FEBS Journal, 2010
Docking proteins comprise a distinct category of intracellular, noncatalytic signalling protein, that function downstream of a variety of receptor and receptor‐associated tyrosine kinases and regulate diverse physiological and pathological processes. The growth factor receptor bound 2‐associated binder/Daughter of Sevenless, insulin receptor substrate,
Brummer, Tilman +2 more
openaire +4 more sources
Docking proteins comprise a distinct category of intracellular, noncatalytic signalling protein, that function downstream of a variety of receptor and receptor‐associated tyrosine kinases and regulate diverse physiological and pathological processes. The growth factor receptor bound 2‐associated binder/Daughter of Sevenless, insulin receptor substrate,
Brummer, Tilman +2 more
openaire +4 more sources
Journal of Medicinal Chemistry, 2004
Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand.
R. Friesner +12 more
semanticscholar +1 more source
Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand.
R. Friesner +12 more
semanticscholar +1 more source
Development and validation of a genetic algorithm for flexible docking.
Journal of Molecular Biology, 1997Prediction of small molecule binding modes to macromolecules of known three-dimensional structure is a problem of paramount importance in rational drug design (the "docking" problem).
G. Jones +4 more
semanticscholar +1 more source
Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening.
Journal of Chemical Theory and Computation, 2023Molecular docking, a structure-based virtual screening method, is a reliable tool to enrich potential bioactive molecules from molecular databases. With the rapid expansion of compound library sizes, the speed of existing molecular docking programs ...
Yuejiang Yu +5 more
semanticscholar +1 more source