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Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking
Journal of Chemical Information and Modeling, 2021In structure-based virtual screening (SBVS), a binding site on a protein structure is used to search for ligands with favorable nonbonded interactions. Because it is computationally difficult, docking is time-consuming and any docking user will eventually encounter a chemical library that is too big to dock.
Francois Berenger +3 more
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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,
Tilman, Brummer +2 more
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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,
Tilman, Brummer +2 more
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2008
Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that ...
Garrett M, Morris, Marguerita, Lim-Wilby
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Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that ...
Garrett M, Morris, Marguerita, Lim-Wilby
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DOCKS: Docking System for Microsatellites
31st IAA Symposium on Small Satellite MissionsThe Space Rider Observer Cube (SROC) aims at demonstrating enabling technologies for inspection and docking. SROC will be transported into orbit by the reusable Space Rider (SR) vehicle, will perform inspection manoeuvres on SR, will dock back onto SR and will re-enter Earth's atmosphere inside the SR cargo bay. To perform the docking, SROC is provided
Luca Lion +13 more
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Journal of Computer-Aided Molecular Design, 2011
The Darwinian model of evolution is an optimization strategy that can be adapted to docking. It differs from the common use of genetic algorithms, primarily in its acceptance of diverse solutions over finding "global" optima. A related problem is selecting compounds using multiple criteria.
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The Darwinian model of evolution is an optimization strategy that can be adapted to docking. It differs from the common use of genetic algorithms, primarily in its acceptance of diverse solutions over finding "global" optima. A related problem is selecting compounds using multiple criteria.
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Molecular Docking Methodologies
2012Molecular docking represents an important technology for structure-based drug design. Docking is a computational technique aimed at the prediction of the most favorable ligand-target spatial configuration and an estimate of the corresponding complex free energy, although as stated at the beginning accurate scoring methods remain still elusive.
Bortolato A. +3 more
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Fil: Schottlender, Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química Biológica de la Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales.
Prieto, Juan Manuel +5 more
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Prieto, Juan Manuel +5 more
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Current Medicinal Chemistry, 2020
Background: Design of small molecules which are able to bind to the protein responsible for a disease is the key step of the entire process of the new medicine discovery. Atomistic computer modeling can significantly improve effectiveness of such design.
Vladimir B, Sulimov +2 more
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Background: Design of small molecules which are able to bind to the protein responsible for a disease is the key step of the entire process of the new medicine discovery. Atomistic computer modeling can significantly improve effectiveness of such design.
Vladimir B, Sulimov +2 more
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The Journal of Prosthetic Dentistry, 1973
Abstract A radiation docking device constructed of cold-curing acrylic is described. The purpose of it is (1) to provide a means for returning the cone of the radiation machine to the same position and direction, (2) to maintain maximum opening during treatment, and (3) to keep buccal tissue from the field of radiation.
W, Carl, N G, Schaaf, D, Schoemann
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Abstract A radiation docking device constructed of cold-curing acrylic is described. The purpose of it is (1) to provide a means for returning the cone of the radiation machine to the same position and direction, (2) to maintain maximum opening during treatment, and (3) to keep buccal tissue from the field of radiation.
W, Carl, N G, Schaaf, D, Schoemann
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Free-Docking and Template-Based Docking: Physics Versus Knowledge-Based Docking
Docking methods can be used to predict the orientations of two or more molecules with respect of each other using a plethora of various algorithms, which can be based on the physics of interactions or can use information from databases and templates.Magdalena A, Krupa, Paweł, Krupa
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