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Updated: Jun 10, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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基于结构的姿势预测:非同源对接扩展到宏循环连接体

Ann E Cleves1, Himani Tandon2, Ajay N Jain3

  • 1BioPharmics Division, Optibrium Limited, Cambridge, CB25 9PB, UK.

Journal of computer-aided molecular design
|October 16, 2024
PubMed
概括

交叉对接可以预测新型联结体姿势,这在药物发现中是一项艰巨的任务. 更新的基准测试表明,Surflex-Dock和ForceGen方法在非宏循环和宏循环配体上都能达到很高的准确性.

关键词:
在AutoDock中使用AutoDock.停靠的对接方式力量 力量 力量 力量格尼娜·尼娜娜 在宏观循环是一个宏观循环.冲浪式码头 - 冲浪式码头维娜·维纳 (Vina Vina) 是一个名字.xGenGen 在线观看

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Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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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 chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
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