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Network pharmacology and molecular docking analysis on mechanisms of Euphorbia Lathyris L. seed in treating colorectal cancer. [PDF]
BMC CancerGao X, Zhang H, Wang Y, Hu P.
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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
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Applying molecular docking to pesticides
Pest Management Science, 2023AbstractPesticide creation is related to the development of sustainable agricultural and ecological safety, and molecular docking technology can effectively help in pesticide innovation. This paper introduces the basic theory behind molecular docking, pesticide databases, and docking software.
Yang Hou +6 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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GPU-Accelerated Flexible Molecular Docking
The Journal of Physical Chemistry B, 2021Virtual screening is a key enabler of computational drug discovery and requires accurate and efficient structure-based molecular docking. In this work, we develop algorithms and software building blocks for molecular docking that can take advantage of graphics processing units (GPUs).
Mengran Fan +7 more
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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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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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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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