On the construction of LIECE models for the serotonin receptor 5-HT\(_{\text {2A}}\)R

IF 3 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Aida Shahraki, Jana Selent, Peter Kolb
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引用次数: 0

Abstract

Computer-aided approaches to ligand design need to balance accuracy with speed. This is particularly true for one of the key parameters to be optimized during ligand development, the free energy of binding (\(\Delta\)G\(_{\text {bind}}\)). Here, we developed simple models based on the Linear Interaction Energy approximation to free energy calculation for a G protein-coupled receptor, the serotonin receptor 2A, and critically evaluated their accuracy. Several lessons can be taken from our calculations, providing information on the influence of the docking software used, the conformational state of the receptor, the cocrystallized ligand, and its comparability to the training/test ligands.

Abstract Image

5-羟色胺受体5-HT LIECE模型的构建\(_{\text {2A}}\) R
配体设计的计算机辅助方法需要平衡精度和速度。对于配体开发过程中需要优化的关键参数之一,结合自由能(\(\Delta\) G \(_{\text {bind}}\))尤其如此。在这里,我们建立了基于线性相互作用能近似的简单模型来计算G蛋白偶联受体,5 -羟色胺受体2A的自由能,并严格评估其准确性。从我们的计算中可以得到一些教训,提供了所使用的对接软件的影响、受体的构象状态、共结晶配体及其与训练/测试配体的可比性的信息。
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来源期刊
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design 生物-计算机:跨学科应用
CiteScore
8.00
自引率
8.60%
发文量
56
审稿时长
3 months
期刊介绍: The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.
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