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Parallelization of Molecular Docking: A Review
Current Topics in Medicinal Chemistry, 2018Molecular docking, as one of the widely used virtual screening methods, aims to predict the binding-conformations of small molecule ligands to the appropriate target binding site. Because of the computational complexity and the arrival of the big data era, molecular docking requests High- Performance Computing (HPC) to improve its performance and ...
Zhijian Xu, Wu Zhong, Shaoliang Peng
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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 ...
Raquel, Dias +1 more
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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 ...
Raquel, Dias +1 more
openaire +2 more sources
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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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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Parameter Refinement for Molecular Docking
Journal of Chemical Information and Computer Sciences, 1998Finding the optimal parameter values for any computer program with adjustable parameters can be very time consuming. In this paper, we introduce the use of the Plackett−Burman and the central composite designs with the aid of the partial least squares method to tackle this problem.
Jukka-Pekka Salo +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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Swarm intelligence for molecular docking
International Journal of Modelling, Identification and Control, 2013Molecular docking plays an important role in the quest for potential drug candidates, which is an extremely complex high-dimensional optimisation problem. Swarm intelligence comes from swarming behaviours of groups of organisms, which can form a powerful collective intelligence to solve complex problems through the interaction mechanism among ...
Yu Liu 0035 +3 more
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Molecular Docking to Flexible Targets
2014It is widely accepted that protein receptors exist as an ensemble of conformations in solution. How best to incorporate receptor flexibility into virtual screening protocols used for drug discovery remains a significant challenge. Here, stepwise methodologies are described to generate and select relevant protein conformations for virtual screening in ...
Jesper, Sørensen +4 more
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NMR‐Assisted Molecular Docking Methodologies
Molecular Informatics, 2015AbstractNuclear magnetic resonance (NMR) spectroscopy and molecular docking are regularly being employed as helpful tools of drug discovery research. Molecular docking is an extremely rapid method to evaluate possible binders from a large chemical library in a fast and cheap manner.
STURLESE, MATTIA +2 more
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