On the construction of LIECE models for the serotonin receptor 5-HT[Formula: see text] R

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 ([Formula: see text] G[Formula: see text] ). Here, we developed simple models based on the Lin...

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Detalles Bibliográficos
Autores principales: Shahraki, Aida, Selent, Jana, Kolb, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10276788/
https://www.ncbi.nlm.nih.gov/pubmed/37312012
http://dx.doi.org/10.1007/s10822-023-00507-3
Descripción
Sumario: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 ([Formula: see text] G[Formula: see text] ). 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. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s10822-023-00507-3.

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