Dissimilar Ligands Bind in a Similar Fashion: A Guide to Ligand Binding-Mode Prediction with Application to CELPP Studies
| العنوان: | Dissimilar Ligands Bind in a Similar Fashion: A Guide to Ligand Binding-Mode Prediction with Application to CELPP Studies |
|---|---|
| المؤلفون: | Xiaoqin Zou, Xianjin Xu |
| المصدر: | International Journal of Molecular Sciences Volume 22 Issue 22 International Journal of Molecular Sciences, Vol 22, Iss 12320, p 12320 (2021) |
| بيانات النشر: | Multidisciplinary Digital Publishing Institute, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | QH301-705.5, Protein Conformation, Computational biology, Ligands, Catalysis, Article, drug discovery, Inorganic Chemistry, binding-mode prediction, Physical and Theoretical Chemistry, Biology (General), Databases, Protein, Molecular Biology, QD1-999, Spectroscopy, Binding Sites, Chemistry, Drug discovery, Organic Chemistry, Proteins, General Medicine, Computer Science Applications, Molecular Docking Simulation, Template, Drug Design, Crystallization, molecular similarity principle, protein–ligand interactions, dissimilar ligand, Protein Binding, CELPP |
| الوصف: | The molecular similarity principle has achieved great successes in the field of drug design/discovery. Existing studies have focused on similar ligands, while the behaviors of dissimilar ligands remain unknown. In this study, we developed an intercomparison strategy in order to compare the binding modes of ligands with different molecular structures. A systematic analysis of a newly constructed protein–ligand complex structure dataset showed that ligands with similar structures tended to share a similar binding mode, which is consistent with the Molecular Similarity Principle. More importantly, the results revealed that dissimilar ligands can also bind in a similar fashion. This finding may open another avenue for drug discovery. Furthermore, a template-guiding method was introduced for predicting protein–ligand complex structures. With the use of dissimilar ligands as templates, our method significantly outperformed the traditional molecular docking methods. The newly developed template-guiding method was further applied to recent CELPP studies. |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1422-0067 |
| DOI: | 10.3390/ijms222212320 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::740455024ee1a8851a96af68687d5cd4 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....740455024ee1a8851a96af68687d5cd4 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14220067 |
|---|---|
| DOI: | 10.3390/ijms222212320 |