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Dockey: a modern integrated tool for large-scale molecular docking and virtual screening
Briefings Bioinform., 2023Molecular docking is a structure-based and computer-aided drug design approach that plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most widely used molecular docking tool for study of protein-ligand interactions and ...
Lianming Du +6 more
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Molecular Docking: Principles, Advances, and its Applications in Drug Discovery
Letters in Drug Design & Discovery, 2022Molecular docking is a structure-based computational method that generates the binding pose and affinity between ligands and targets. There are many powerful docking programs. However, there is no single program that is suitable for every system. Hence,
M. T. Muhammed, Esin Aki-Yalcin
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Current Drug Targets, 2008
By means of virtual screening of small molecules databases it is possible to identify new potential inhibitors against a target of interest. Molecular docking is a computer simulation procedure to predict the conformation of a receptor-ligand complex. Each docking program makes use of one or more specific search algorithms, which are the methods used ...
Walter Filgueira de Azevedo, Raquel Dias
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By means of virtual screening of small molecules databases it is possible to identify new potential inhibitors against a target of interest. Molecular docking is a computer simulation procedure to predict the conformation of a receptor-ligand complex. Each docking program makes use of one or more specific search algorithms, which are the methods used ...
Walter Filgueira de Azevedo, Raquel Dias
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2021
Molecular docking describe the “best-fit” orientation of a ligand (lead) that binds to a particular target of ...
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Molecular docking describe the “best-fit” orientation of a ligand (lead) that binds to a particular target of ...
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Molecular Recognition and Docking Algorithms
Annual Review of Biophysics and Biomolecular Structure, 2003▪ Abstract Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces.
Natasja Brooijmans, Irwin D. Kuntz
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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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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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Briefings Bioinform., 2020
Exploring protein-ligand interactions is a subject of immense interest, as it provides deeper insights into molecular recognition, mechanism of interaction and subsequent functions.
Taj Mohammad, Yash Mathur, M. Hassan
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Exploring protein-ligand interactions is a subject of immense interest, as it provides deeper insights into molecular recognition, mechanism of interaction and subsequent functions.
Taj Mohammad, Yash Mathur, M. Hassan
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Interfaces in Molecular Docking
Molecular Simulation, 2004The Fast Atomic Density Evaluation (FADE) program analyzes shape complementarity using atomic density methods and fast Fourier transforms (FFT). Statistical results for 184 protein–protein and protein–DNA complexes are presented. Almost all of the interfaces studies were found to be complementary, and the average FADE complementarity score highlighted ...
Sharokina Shahbaz +2 more
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Molecular Docking in Formulation and Development
Current Drug Discovery Technologies, 2019Background:In pharmaceutical research drug discovery and development process is timeconsuming and expensive. In many cases, it produces incompetent results due to the failure of in vitro and in vivo conventional approaches. Before any new drug is placed in the market it must undergo rigorous testing to get FDA approval.
Tejinder Kaur +3 more
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