The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists.,Chemical Biology & Drug Design

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The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists.
Chemical Biology & Drug Design ( IF 3.2 ) Pub Date : 2020-05-27 , DOI: 10.1111/cbdd.13733
Jason S E Loo _{1,

2} , Amelia Y Y Yong ₂ , Yen Nee Yong ₂

Affiliation

Both the inactive‐ and active‐state CB1 receptor crystal structures have now been solved, allowing their application in various structure‐based drug design methods. One potential method utilizing these crystal structures is the Molecular Mechanics/Poisson–Boltzmann Surface Area (MM/PBSA) method of predicting relative binding free

中文翻译：

多个模拟参数对 MM/PBSA 性能的影响，用于预测 CB1 大麻素受体激动剂和拮抗剂的结合亲和力。

现在已经解决了非活性和活性状态的 CB1 受体晶体结构，允许它们应用于各种基于结构的药物设计方法。利用这些晶体结构的一种潜在方法是分子力学/泊松-玻尔兹曼表面积 (MM/PBSA) 预测相对游离结合的方法

更新日期：2020-05-27

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