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Updated: Jun 28, 2025

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AutoDock-SS:用于多元信息化的基于基的虚拟选的AutoDock.

Boyang Ni1, Haoying Wang1, Huda Kadhim Salem Khalaf1

  • 1Institute for Quantitative Biology, Biochemistry and Biotechnology, University of Edinburgh, Edinburgh EH9 3BF, U.K.

Journal of chemical information and modeling
|April 16, 2024
PubMed
概括

AutoDock-SS通过调整对接以用于基于联体的虚拟选 (LBVS) 来增强药物领先发现. 这种方法准确地考虑了连接体的灵活性,优于现有的3D LBVS方法.

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Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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