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Applications of Molecular Docking
2016Computational tools have extended their reach into different realms of scientific research. Often coupled with molecular dynamics simulation, docking provides comprehensive insight into molecular mechanisms of biological processes. Influence of molecular docking is highly experienced in the field of structure based drug discovery, wherein docking is ...
Josephine Anthony +4 more
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Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of small molecule ligands with receptor biomacromolecules. Molecular docking methods are widely used in the fields of enzymology research and drug design.
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Molecular docking, a key tool in computational methods, reveals how molecules bind and interact. While there are many docking programs available, careful selection is vital due to varying needs and resources. In drug discovery, molecular docking is crucial, particularly in virtual screening and repurposing drugs.
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Use of molecular docking computational tools in drug discovery.
Progress in Medicinal Chemistry, 2021F. Stanzione, I. Giangreco, J. Cole
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Online Molecular Docking Resources
2016This chapter aims to present the available online resources that are used for protein modeling with accent to online molecular docking resources. SwissDock, MTiAutoDock, and PatchDock online docking tools are described and a few illustrative examples concerning the molecular docking studies for the cytochrom P450 interactions with the fungicide ...
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Molecular-docking electrolytes enable high-voltage lithium battery chemistries
Nature ChemistryBaochen Ma +12 more
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