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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
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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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discovery and molecular design. Docking simulations enable the prediction of ligand–protein interactions, binding affinities, and conformational orientations at the molecular level, supporting the identification of potent bioactive compounds prior to synthesis.
Hidayanti +4 more
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Hidayanti +4 more
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Deep Confident Steps to New Pockets: Strategies for Docking Generalization
International Conference on Learning RepresentationsAccurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome.
Gabriele Corso +5 more
semanticscholar +1 more source
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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The American Journal of Nursing, 1954
Miss Johnson wearing the American Red Cross uniform of World War I. courses in home nursing and first aid, Florence mounted her bicycle and became Montclair's first visiting nurse. This she did as a volunteer, working under the auspices of the organization known as The New England Women.
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Miss Johnson wearing the American Red Cross uniform of World War I. courses in home nursing and first aid, Florence mounted her bicycle and became Montclair's first visiting nurse. This she did as a volunteer, working under the auspices of the organization known as The New England Women.
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2019
AutoDock is one of the most popular receptor-ligand docking simulation programs. It was first released in the early 1990s and is in continuous development and adapted to specific protein targets. AutoDock has been applied to a wide range of biological systems.
Gabriela, Bitencourt-Ferreira +2 more
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AutoDock is one of the most popular receptor-ligand docking simulation programs. It was first released in the early 1990s and is in continuous development and adapted to specific protein targets. AutoDock has been applied to a wide range of biological systems.
Gabriela, Bitencourt-Ferreira +2 more
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Alternative Law Journal, 2016
The chequered history of the case of Gerard Baden-Clay has been played out in the media of Queensland, Australia and the world for the last five years. The case culminated most recently with the High Court overturning an earlier decision of the Court of Appeal, and replacing Baden-Clay's manslaughter conviction for one of murder.
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The chequered history of the case of Gerard Baden-Clay has been played out in the media of Queensland, Australia and the world for the last five years. The case culminated most recently with the High Court overturning an earlier decision of the Court of Appeal, and replacing Baden-Clay's manslaughter conviction for one of murder.
openaire +2 more sources