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

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• dc.contributor.author Shahraki, Aida
• dc.contributor.author Selent, Jana
• dc.contributor.author Kolb, Peter
• dc.date.accessioned 2024-03-11T07:14:05Z
• dc.date.available 2024-03-11T07:14:05Z
• dc.date.issued 2023
• dc.description.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 ([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.
• dc.format.mimetype application/pdf
• dc.identifier.citation Shahraki A, Selent J, Kolb P. On the construction of LIECE models for the serotonin receptor 5-HT[Formula: see text]R. J Comput Aided Mol Des. 2023 Jul;37(7):313-23. DOI: 10.1007/s10822-023-00507-3
• dc.identifier.doi http://dx.doi.org/10.1007/s10822-023-00507-3
• dc.identifier.issn 0920-654X
• dc.identifier.uri http://hdl.handle.net/10230/59368
• dc.language.iso eng
• dc.publisher Springer
• dc.relation.ispartof J Comput Aided Mol Des. 2023 Jul;37(7):313-23
• dc.rights © The Author(s) 2023. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
• dc.rights.accessRights info:eu-repo/semantics/openAccess
• dc.rights.uri http://creativecommons.org/licenses/by/4.0/
• dc.subject.keyword 5-HTR
• dc.subject.keyword Free energy of binding
• dc.subject.keyword G protein-coupled receptor
• dc.subject.keyword LIECE
• dc.title On the construction of LIECE models for the serotonin receptor 5-HT[Formula: see text]R
• dc.type info:eu-repo/semantics/article
• dc.type.version info:eu-repo/semantics/publishedVersion