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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.
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Progress in Molecular Docking [PDF]
Quantitative Biology, 2019 BackgroundIn recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer‐assisted drug design to predict the binding affinity and analyze the interactive mode.ResultsThis study introduces the key principles, procedures and the widely‐used applications for ...
Ailing Fu, Le Zhang
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Methods in Molecular Biology, 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
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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
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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.
Hongliang Xu, Zishi Wang
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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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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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The Art and Science of Molecular Docking
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a protein—docking methods fit the compound into the target, predicting the compound's bound structure and binding energy.
Ron Ofer Dror, Joseph Paggi
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