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Updated: Mar 15, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

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使用分离拓方法对基于碎片的化合物进行高效的绑定亲和度估计

Ana-Maria Caldaruse1, Hannah M Baumann2, David L Mobley1

  • 1School of Pharmacy and Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.

Journal of chemical information and modeling
|March 13, 2026
PubMed
概括

基于碎片的药物发现 (FBDD) 从准确的结合亲和力预测中受益. 分离拓 (SepTop) 方法在建模片段转换和优化药物线索方面显示出前景.

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Conserved Binding Sites01:49

Conserved Binding Sites

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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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