Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results
The study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
V. N. Karazin Kharkiv National University
2024-06-01
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| Series: | Вісник Харківського національного університету: Серія xімія |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/chemistry/article/view/24524 |
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| Summary: | The study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore, in this study, we build a model based on the statistical description of QSAR for data obtained from docking which serves as a basis for adequate prediction of ligand activity. We use the logistic regression to construct the predictive model for the main protease Mpro inhibitors. |
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| ISSN: | 2220-637X 2220-6396 |